Chemical Information Bulletin
A Publication of the Division of Chemical Information of the ACS
Summer 2015 — Vol. 67, No. 2
Svetlana Korolev, Editor,
University of Wisconsin, Milwaukee
The Denver meeting began with clear Rocky Mountain skies and ended with a surprise spring snowfall on Wednesday. Although there was a small program for CINF than usual, the sessions were well attended and received. Our program included five symposia: “Getting to the Best Reaction: Tools for Finding a Needle in a Haystack,” “Defining Value in Scholarly Communications,” “Research Results: Reproducibility, Reporting, Sharing and Plagiarism,” “Molecular and Structural 2D and 3D Chemical Fingerprinting,” and “Development and Use of Data Format Standards for Cheminformatics.”
In Denver, we had a luscious Welcoming Reception on Sunday evening, thanks to our sponsors: BioRad, PerkinElmer, AAAS/Science, CRC Press, Journal of Chemical Information & Modeling, Springer/Journal of Cheminformatics, and Thieme Chemistry. On Monday evening, we had a friendly Harry’s Party (sponsored exclusively by ACS Publications) in a spacious suite that was much less crowded than usual.
As Colorado, and the Denver and Boulder areas in particular, are known for their microbreweries, our luncheon, sponsored by the Royal Society of Chemistry, featured an interesting presentation by David Thomas on “19th and 21st Century Malting and Brewing.” Dave, brewer emeritus, Dostal Alley Brewpub, Century City, Colorado, retired Coors brew master, and author of “Of Mines and Beer!: A History of Brewing in Colorado and Beyond” and “The Craft Maltster’s Handbook,” presented a complete history of malting and brewing in the Colorado area.
I want to congratulate Bonnie Lawlor, as the recipient of the CINF Lifetime Award, a well-deserved honor in recognition of Bonnie’s many years of active and engaged service to the Division. Bonnie served as an editor of Chemical Information Bulletin, CINF Secretary, and CINF Chair, and is currently an ACS Councilor representing CINF. We hope she will continue to be a valued member of the CINF community. Congratulations, Bonnie!
We are really looking forward to the Boston CINF program with many unique and special additions. We will be having a Wikipedia Edit-a-Thon Workshop (cosponsored with the ACS Office of Public Affairs, National Historic Chemical Landmarks Program) in conjunction with a CINF symposium “Wikipedia and Chemistry: Collaborations in Science and Education.” On Sunday morning, CINF will be co-sponsoring “Careers in Chemical Information and Cheminformatics Panel Discussion & Brunch,” along with the ACS Education Offices for Graduate Students & Postdoctoral Scholars and for Undergraduate Programs, and the ACS Division of Chemical Education (CHED).
Congratulations to our 2015 Herman Skolnik Award recipient, Prof. Dr. Jürgen Bajorath, Chair of Life Science Informatics, University of Bonn. Professor Bajorath is a recognized world-renowned researcher in the area of structure-activity relationships, cheminformatics, compound data mining, and computational chemistry methods. He is an author of far too many articles and books to enumerate, co-inventor on 25 issued pharmaceutical patents, a member of many editorial and scientific advisory boards, and an editor of the Journal of Medicinal Chemistry. I hope you will be able to join us at the Fall ACS meeting in Boston for the Herman Skolnik Symposium, both to honor Jürgen Bajorath and to hear a set of outstanding talks by his collaborators and colleagues over the years.
I am looking forward to meeting you personally at one of our CINF programs at the Boston meeting. If we have not met, please introduce yourself! If you are unable to attend the national meetings, please remember to join the list server firstname.lastname@example.org to learn about informative CINF webinars and other valuable resources, including educational tools in chemical information and cheminformatics that you can access from our website http://www.acscinf.org/.
We always have volunteer opportunities available, so if you are interested in becoming more involved in CINF activities and helping us to shape our Division for the future, please let me know (Rachelleb1@gmail.com).
Rachelle Bienstock, Chair, ACS Division of Chemical Information
Upcoming Inter-Society Meetings
The 2015 Bi-Society Symposium on Laboratory Safety Information
will take place at the SLA Annual Conference in Boston, MA, on Monday, June 15, 2015
Ye Li, Amanda Schoen, Leah McEwen, Judith Currano
The 2015 International Chemical Congress of Pacific Basin Societies (Pacifichem)
will take place in Honolulu, Hawaii, USA, December 15-20, 2015
Jennifer Maclachlan, Antony Williams, Kazuhiro Hayashi, David Martinsen, Brenna Arlyce Brown
Antony Williams, David Wishart, Minoru Kanehisa, Leah McEwen
David Martinsen, Kazuhiro Hayashi, Nico Adams
Happy 50th anniversary to the Cambridge Structural Database! Celebrating this milestone, the world-renowned experts from the Cambridge Crystallographic Data Centre (CCDC) put together a number of insightful presentations for the Divisions of Chemical Information (CINF 7, 21, 30, 43) and Computers in Chemistry (COMP 142, 159, 360, 364) during the Spring ACS National Meeting in Denver. Bill Town, former Chair of the CCDC Board of Governors, has graciously shared his personal perspectives on the fifty “golden” years of the Cambridge Structural Database with the readers of this Chemical Information Bulletin (CIB).
With another reference to history, the Committee on Nomenclature and Notation was established in 1884, at the dawn of the Society (founded in 1876, http://www.acscinf.org/content/milestones). That committee was later discontinued to be followed in 1911 by the Committee on Nomenclature, Spelling and Pronunciation, which was later renamed as the Committee on Nomenclature. Paul Karol, former Chair of what is now called the Council Committee on Nomenclature, Symbols and Terminology, has passionately written a story about the decade-long discussions regarding the need to redefine the “kilogram” and the “mole” for this issue of CIB.
We are continuing the “Meet Your Officers” interview series. Donna Wrublewski, the new CINF Membership Committee Chair 2015-17, has enthusiastically talked about her career path, research interests, professional societies, and plans for her committee. Stay tuned for a brief survey of the division members so that the committee can better align your membership expectations with the benefits. I would like to thank Donna for the interview and also for her assistance with symposium note-taking, which was useful for a bibliography of the “Research Results: Reproducibility, Reporting, Sharing & Plagiarism” write-up by Carsten Kettner. Indeed, this one-and-a-half day long symposium organized by Martin Hicks was the CINF highlight in Denver and a solid bridge between San Francisco (“Global Challenges in the Communication of Scientific Research” organized by David Martinsen and Norah Xiao) and Boston (“Scientific Integrity: Can We Rely on the Published Scientific Literature?” organized by Judith Currano and Bill Town).
Speaking of new functionaries, let me applaud Stuart Chalk (University of North Florida) for volunteering to step into the Coordinator position of the "CINF Scholarship for Scientific Excellence." Guenter Grethe notably established this program in 2005 (first in collaboration with IO Informatics and then with various sponsors over twelve years, http://acscinf.org/content/scientific-excellence). Since 2005, the program has awarded 54 scholarships in total. Guenter is currently busy reviewing many abstract submissions for the upcoming Boston meeting and is planning to hand on the torch to Stuart in the fall. See details in the Call for Applications for the next spring meeting to be sent to Stuart Chalk. In connection with the CINF program in Denver, Stuart Chalk co-authored and presented several lectures (CINF 35, 37, 38, 44) in the “Development & Use of Data Format Standards” session. Read a summary of this symposium by David Martinsen in this CIB.
In closing, I would like to thank all authors for submitting their symposium write-ups (all CINF sessions were transcribed!), committee reports, feature articles, and sponsor announcements. All things considered, thanks to the symposium organizers and presenters, and to the CINF sponsors, for making the Denver meeting memorable: “where information professionals connect, collaborate and celebrate,” (as was written on the Harry’s Party invitation banner). See the photos at: https://www.flickr.com/photos/cinf/sets/, thanks to Wendy Warr.
Svetlana Korolev, Editor, Chemical Information Bulletin
Helen A. “Bonnie” Lawlor was selected as the Division’s third recipient of the Lifetime Award. The award was established by the Executive Committee of the Division of Chemical Information in 2006 and recognizes long-term membership and outstanding service and active contributions to the Division over the years. The recipient must have been a member of the Division for at least 20 years.
Bonnie joined the American Chemical Society in 1972, including the technical division of the Society now known as the Division of Chemical Information (CINF). From the beginning she has been an active member. Bonnie served a number of roles in CINF including that of Assistant Editor (1973-1977) and Editor (1978-1982) of the Chemical Information Bulletin. She was elected Secretary (1984-1987), Chair-Elect (1988), Chair (1989), and Past-Chair (1990), and is currently one of the Division’s Councilors, a position she has held since 1992. As a result of her many elected offices she has been on the CINF Executive Committee for almost 30 years. Bonnie has been both a member and a chair of several CINF committees. She is currently the CINF Archivist and is a member of the CINF Communications and Publications Committee.
As a Councilor she has held elected committee positions in the American Chemical Society at the national level. Some of these are: Committee on Committees (2012-present), Council Policy Committee (voting 2006-2011, nonvoting 1997-1999), Committee on Nominations & Elections (2000-2005, Vice-Chair 2003, Secretary 2001), Committee on Divisional Activities (1994-1999, Chair 1997-1999), and Committee on Copyrights (1990-1998, Chair 1993-1995, Committee Associate 1989).
Bonnie has held many key positions in CINF and has been a role model for younger members of the Division. She is involved in work to reinvigorate the Division to make it more appealing to new members of ACS. Bonnie is always volunteering to do things and gets them done well.
In 2006 Bonnie received the Val Metanomski Meritorious Service Award. This award is given to recognize outstanding contributions to the Division. She was made an NFAIS Honorary Fellow in 2014 and was inducted as an ACS Fellow in 2013.
In 2010 Bonnie was interviewed by the then Editor of Chemical Information Bulletin Svetla Baykoucheva. That interview can be found at: http://bulletin.acscinf.org/node/188.
Congratulations to Bonnie Lawlor on her well-deserved selection as the recipient of the CINF Lifetime Award!
(Information about the CINF Lifetime Award is at: http://www.acscinf.org/content/cinf-lifetime-award)
Andrea Twiss-Brooks, Chair, CINF Awards Committee
Siu Hong Yu has been selected as the 2015 recipient of the Lucille M. Wert Student Scholarship. The award is for $1500 to “help persons with an interest in the fields of chemistry and information to pursue graduate study in library, information, or computer science.”
Siu holds a B.S. in chemistry from the University of Waterloo and an M.S. in organic chemistry from the University of Alberta. He is currently pursuing an MLIS from Western University, London, Ontario.
Siu is currently applying skills and knowledge from his chemistry background to study issues and challenges related to advancing scientific education and scientific literacy in the context of an academic library environment. He is interested in citizen science and in science education for the general public and has been an active volunteer in public libraries and in science fairs.
Andrea Twiss-Brooks, Chair, CINF Awards Committee
The international scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) co-sponsored by InfoChem (www.infochem.de) and Springer (www.springer.com) is designed to reward students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF.
Up to three scholarships valued at $1,000 each will be awarded at the 251st ACS National Meeting in San Diego, CA, March 13 - 17, 2016. Student applicants must be enrolled at a certified college or university; postdoctoral fellows are also invited to apply. The applicants will present a poster during the Welcoming Reception of the Division on Sunday evening at the National Meeting. Additionally, they will have an option to show their posters at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted through MAPS (http://maps.acs.org), an abstract submission system of ACS.
To apply, please inform the Chair of the selection committee Stuart Chalk at email@example.com that you are applying for a scholarship. Submit your abstract at http://maps.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions. Submit your abstract in the CINF program in the session “CINF Scholarship for Scientific Excellence. Student Poster Competition.” MAPS will open for abstract submissions in August 2015. (Please check the ACS website for the exact dates of the abstract submission period for the Spring 2016 Meeting.) Additionally, please send a 2,000-word abstract describing the work to be presented to firstname.lastname@example.org by January 31, 2016. Any questions related to applying for one of the scholarships should be directed to the same e-mail address.
Winners will be chosen based on the content, presentation, and relevance of the poster, and they will be announced during the Sunday reception. The content should reflect upon the student’s work and describe research in the field of cheminformatics and related sciences.
Stuart Chalk, Coordinator, CINF Scholarship for Scientific Excellence
The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research. In support of its charter, the Trust has created a unique Grant Program and is now inviting the submission of grant applications for 2016.
Purpose of the Grants:
The Grant Program has been created to provide funding for the career development of young researchers who have demonstrated excellence in their education, research or development activities that are related to the systems and methods used to store, process and retrieve information about chemical structures, reactions and compounds. One or more Grants will be awarded annually up to a total combined maximum of ten thousand U.S. dollars ($10,000). Grants are awarded for specific purposes, and within one year each grantee is required to submit a brief written report detailing how the grant funds were allocated. Grantees are also requested to recognize the support of the Trust in any paper or presentation that is given as a result of that support.
Who is Eligible?
Applicant(s), age 35 or younger, who have demonstrated excellence in their chemical information related research and who are developing careers that have the potential to have a positive impact on the utility of chemical information relevant to chemical structures, reactions and compounds, are invited to submit applications. While the primary focus of the Grant Program is the career development of young researchers, additional bursaries may be made available at the discretion of the Trust. All requests must follow the application procedures noted below and will be weighed against the same criteria.
Which Activities are Eligible?
Grants may be awarded to acquire the experience and education necessary to support research activities; for example, for travel to collaborate with research groups, to attend a conference relevant to one’s area of research, to gain access to special computational facilities, or to acquire unique research techniques in support of one’s research.
Applications must include the following documentation:
Additional materials may be supplied at the discretion of the applicant only if relevant to the application and if such materials provide information not already included in items 1 - 4.
Deadline for Applications:
Applications for the 2016 Grant are due by March 25, 2016. Successful applicants will be notified no later than May 2, 2016.
Address for Submission of Applications:
The application documentation should be forwarded via email to Bonnie Lawlor at: email@example.com. Print copies can be mailed to: Bonnie Lawlor, CSA Trust Grant Committee Chair, 276 Upper Gulph Road, Radnor, PA 19087, USA. If you wish to enter your application via e-mail, please contact Bonnie Lawlor prior to submission so that she can contact you if the application does not arrive.
A complete list of the previous grant awardees is at: http://bulletin.acscinf.org/node/702
Bonnie Lawlor, Chair, CSA Trust Grant Committee
A full day symposium called Chemical Information Research Skills: The Essential Toolkit for Chemical Research
has been jointly organized by CINF and the CSA Trust for
The Fall ACS National Meeting, in Boston, MA. August 16-20, 2015
This symposium will feature sixteen oral presentations discussing what chemical information skills are needed for doing chemical research
Leading up to the Denver national meeting, I heard many rumors that attendance was expected to be rather low. It turned out that the Denver meeting was by no means small, falling right in the middle of historic attendance records. We had a smaller program than normal, with single-tracked symposia and no general papers, but this gave attendees the unexpected luxury of attending as many talks as they pleased, especially for some of our rather diverse and intense programs. Prominently, “Research Results: Reproducibility, Reporting, Sharing & Plagiarism” generated some lively discussion on knowledge sharing and evaluation, which is an increasingly relevant question for all disciplines of science. “Defining ‘Value’ in Scholarly Communications: Evolving Ways of Evaluating Impact on Science” challenged standard conventions. Both of these symposia had a full session recorded by ACS Presentations on Demand: look for them soon. Our other symposia presented succinct research and new ideas in the fields of reaction search, data standards, and chemical fingerprinting. A small, but very rich program! We are in the process of collecting slides from the speakers and will be posting them soon: stay tuned.
Denver was also our first meeting put together with MAPS (the new online programming interface). While MAPS brings a lot of new functionality to the board, the first run through presented a bumpy learning curve. Part of the regular Division Officers’ and Councilors’ Caucus meeting was devoted to presenting and discussing a MAPS survey. For those who have been stymied by MAPS, it’s important to understand that ACS has a very large staff dedicated to working alongside us to both use and help develop the program. ACS’s programming needs are both very unique and at a very large scale. There is no out-of-the-box solution, and developing components that we’d love to see (such as fine-grained security so that program chairs and symposium organizers can make changes online) are both very complex and expensive. They are in the process, but changes won’t happen quickly. More importantly, when they are developed, they will need to be thoroughly tested before being applied to production systems. Don’t expect rapid changes, but do expect to be working more with ACS staff; they’ve proven to be very responsive and helpful as we prepare for Boston.
All of the ACS assistance has been especially helpful because the Boston program is one of our biggest. Space in Boston is at a premium, so all divisions are being held to fair and even arrangements to keep room demands low. This means that we are packed to the gills for all five days of the meeting – be sure to stick around! Our symposia cover a wide range of topics: computational toxicology, Markush based data mining, scientific integrity, cheminformatic toolkits, the growing impact of big data, data visualization, natural products, and openness (in honor of JC Bradley). There is a session discussing new mechanisms for workflow handling, coupled with a lightning round of workflow tool demos. We also have a symposium on “Wikipedia and Chemistry,” tying in nicely to a large-scale Wikipedia-Edit-a-Thon on Wednesday. Be sure to come by and contribute! As with every fall, we have the Herman Skolnik Award Symposium, a collection of top-notch talks revolving around the computational aspects of drug discovery from the collaborators and colleagues of our award winner Prof. Dr. Jürgen Bajorath. Hope to see you in Boston!
Erin Davis, Chair, CINF Program Committee
CINF Symposia Planned for the 2015 Fall National Meeting, Boston, MA
When I saw this session in the Program Guide, I was pleasantly surprised by its jolly civilized start time of 10:00am on Sunday morning, rather than the usual “I need a triple grande latte to battle jetlag” 8:00am kick-off, but deeper scrutiny revealed that the later start was due to the relative dearth of papers (just four) on what should be an intriguing area for practicing chemists, librarians and informaticians.
The four papers covered a range of topics, and while all were well presented and interesting, only two were directly relevant to the title of the session. The furthest out was “Classification of scientific journal articles for the NIST Thermodynamic Research Center” by Alden Dima of NIST, which described experiments to assess the viability of various text processing methods to classify documents, as a way to provide a more scalable abstraction process for the mass of incoming articles that need to be sorted and curated. Several classifiers and topic modeling methods were used, and tested on different sets of topics, and promising results with precision and recall of 85% were obtained. The conclusion that automated document classification of scientific journal articles could be a useful tool was encouraging, but had really very little to do with finding chemical reactions.
Closer to the topic in hand was “Automated design of realistic organometallic complexes and catalysts” by Vidar Jensen of the University of Bergen, which did at least include some chemistry, albeit virtual. While de novo design and in silico screening are now commonplace in small organic molecule drug design, the complexity of metal-containing compounds has limited these approaches when working with organometallic and transition metal complexes as are found in many catalysts. This paper described new methods for algorithmically building novel compounds by assembling molecular fragments derived from crystallographic data from known compounds. The approach was refined by limiting the construction to realistic and synthetically accessible compounds, and the use of 3D fragments gave even greater control. The end result was a series of proposed novel structures, and the next step will be to actually synthesize and test them.
Valentina Eigner-Pitto of InfoChem described the ways in which chemists can find optimal reactions, in a talk entitled “Different needles for different tailors: How specialized reaction search algorithms support scientists working in various research areas.” The premise was that there is not a single “best reaction,” but rather a series of options depending on the persona and type of chemistry being done. Valentina presented a matrix view of the needs of five groups: process chemists, medicinal chemists, custom synthetic chemists, academic chemists, and IP specialists. She then mapped to their information needs the reaction search tools that are available, including classical reaction search algorithms (e.g. CASREACT, Reaxys, Science of Synthesis, SPRESI), advanced algorithms (e.g., Name Reaction Search, retrosynthesis, forward reaction planning), and computer-aided synthesis design (e.g., ICSYNTH, ARChem). For each persona, a different mix of these tools was most appropriate, but with the classical algorithms still being used by all the groups. Valentina also suggested that improvements in reaction workflow abstraction will lead to better results from the search algorithms.
This led us neatly to Josh Bishop of PerkinElmer Informatics, who discussed “Mining electronic lab notebooks for synthetic needles (or gems).” ELNs make it possible to capture reaction workflows in a consistent and retrievable manner, and Josh compared the work he did and the largely manual tools he used as a post-doc working in a lab doing synthesis, optimization and testing, with how that work could be done so much more efficiently using current tools. A modern ELN streamlines experiment design and set up, especially when several variables are being investigated, as experiment templates can be created once and cloned for variants. Reaction synthesis details are captured and indexed, and where previously data might have been dumped into a series of spreadsheets to try to tease out the real trends and conclusions, modern analysis and visualization tools like Spotfire let researchers explore and interact directly with their data, so that hypotheses can be tested, “what-if” scenarios explored, and insights gained more quickly.
This was an interesting, if somewhat unfocussed session, with just half the papers addressing the stated topic, and the thing that surprised and disappointed me was that there were no submissions from the heavyweights in this area: Chemical Abstracts Service with CASREACT and Elsevier with Reaxys. Perhaps they are waiting for the Boston ACS Meeting and will be presenting in a symposium on “Retrosynthesis, Synthesis Planning, Reaction Prediction. When Will Computers Meet the Needs of the Synthetic Chemist?”
Phil McHale, Symposium Paper Author (PerkinElmer Informatics)
As scientific scholarly communication evolves and changes, so have the ways to measure value and impact, and even what to measure. Greater competition for less research funding, new funding mandates, increasing importance of data as an output to preserve and share research, the proliferation of open access, and social media have all affected scholarly communication. Even “journal impact factor” and “times cited” are now complemented by new author- and article- level metrics. On Sunday afternoon Sara Rouhi and Teri Vogel organized a symposium by inviting speakers from across the spectrum of organizations in order to discuss this changing landscape and to address a question: “How are you measuring the value and impact of your work and that of others, and what do you hope to do or see in the future?”
Robert Chirico at the NIST Thermodynamics Research Center (TRC) spoke about the work his group is doing with dynamic data evaluation. Thermophysical property data is important to industrial applications as well as to academic research, and the high quality measurements can have a long shelf life. The experiments are published in about 1000 journal articles annually, and then the data are extracted for inclusion in databases. The public access the data in those free or fee-based databases, and will more likely cite the database rather than the original journal articles that reported the data. This traditional static evaluation has problems, including a tenuous or nonexistent connection with the original literature and lack of awareness about the nature of the data provided. With the dynamic data evaluation, NIST TRC has created a database with six million experimental property values and related bibliographic data, and the data expert system software, ThermoDataEngine, to provide critically evaluated data on demand. With this system, the value can be traced back to the sources and key experiments. NIST currently cooperates with five journals to “approve” the data in submitted articles, looking for typos and consistency in the literature. The experimental data from the published articles goes into the ThermoML Archive. Those journals alone collected over 180,000 experimental property values in 2013. Going forward, Chirico and his team hope to see researchers cite more of the underlying articles that publish the data, and greater involvement of the data users in recognizing the experimentalists, and possibly recognizing those researchers who consistently provide new and valuable experimental results.
Suzanna Ward of the Cambridge Crystallographic Data Centre (CCDC) reflected on the impact of the Cambridge Structural Database (CSD) and crystal structure data. Launched in 1965, the CSD is expected to reach 820,000 published structures at the end of 2015. On measuring the impact of a single crystal structure, CCDC could look at social media references and citations for both the structure and the original article that references the structure. Impact by crystallographers could also be measured by the number of deposited structures as well as their structures on an individual level. CCDC has measured citations to the repository as a whole, which has helped them identify trends like the rise in research output from Asia and an increasing number of crystal structures published also in the journals: PNAS, Science, and Nature. Another question was posed: “How can the impact of CSD as a collection be measured when no structures are viewed or downloaded, such as when a researcher is trying to assess the novelty of a new structure?” Ward reported that CCDC has studied the top-viewed structures in WebCSD to look at possible influences. They noticed potential biases towards memorable refcodes or the ones that begin with the letter “A.” Some structures are used more because of their teaching value or placement in the teaching subset, and because DOIs have been introduced for structures, promoting their use in social media and linking from other sites. Ward also reminded us that while the views and downloads have given them interesting insights into how crystal structures are discovered and used, the insights are limited because their analysis focuses on WebCSD and doesn't include what’s being searched or viewed by industrial or the desktop CSD users.
Antony Williams, Royal Society of Chemistry, talked about the value and impact of self-marketing one's work, which can be particularly important for outputs that are not traditionally recognized such as software, datasets, posters and presentations, and teaching materials. He advocates for scientists to engage in social media and other activities so as to increase the visibility of their work, even for those at the entry level researchers who are hesitant to market themselves he recommends a simple way like claiming author identity and articles online with ORCID. There are a number of tools that researchers can use to measure their impact and increase visibility, from Impact Story to Google Scholar, but also there is a caution that “greater visibility” does not mean “better science.” A poor article that ultimately gets withdrawn can receive as much attention, if not more, than a high quality, well-received article. Williams shared one tool, Kudos (growkudos.com) that was new to many in the audience, which he uses to explain, enhance, and share his articles. Kudos is a free service, and while it does take time to set up the profile and claim your articles, it is a small amount in relation to the time spent on researching and writing. Williams showed us Altmetric and Kudos in the context of his 2013 PLOS ONE article, which he was able to further enrich on Kudos by linking to subsequent blog posts about the article as a way to “continue the story.” In the case of the withdrawn article he mentioned earlier, there is still a link to the blog posts, discussion and commentary going forward, even if the article is no longer available. It's this “forward linking” that really interests Williams about Kudos for research profiles. (Presentation slides).
After the break, we switched the focus more to the academic side. Donna Wrublewski shared Caltech Library’s experiences of measuring the visibility and impact of making their institutional research freely available. She focused on CaltechAUTHORS and CaltechTHESIS. CaltechAUTHORS is their institutional repository (IR) for papers by faculty and other researchers, and is managed by the library. It has more than 45,000 research papers, with more than 6 million total downloads. Users can search and browse the IR, and link to the faculty webpages and university press releases from the repository records as well. Along with viewing usage by author and title, they are also using OpenHeatMap to visualize the IR’s global reach. For example, four “bio-photonics” articles were accessed 2,700 times, eight “nano-fluidics” papers were accessed 19,000 times with concentrations in Europe and Asia, and 50 papers in “natural products” were accessed 41,000 times with clusters in South America and Africa. Another Caltech IR, CaltechTHESIS, has 8,900 theses with 1.4 million downloads. The two repositories help the library meet the university's mission statement to “expand human knowledge and benefit society.” Future plans include refining the keyword searching ability, more use of the OpenHeatMap visualizations, and identifying other value and impact measures. Another area that Wrublewski and her colleagues want to explore is user engagement, since downloads cannot tell them how researchers are actually using the articles and theses from the repositories.
The symposium concluded with a four-speaker panel entitled “Redefining value: Alternative metrics and research outputs.” Sara Rouhi opened with a brief presentation about Altmetric, which is an addition to, not a replacement of the traditional metrics when funders are asking researchers to demonstrate the broader impact of their work. As Williams mentioned earlier, these metrics only measure attention; quality must be assessed by the researcher. Rouhi presented a case study of a highly-cited Duke researcher, who wanted to be able to show her funders how her work was being disseminated. From the Altmetric data she found international news coverage and could identify who was tweeting about her research. Looking at the data for her methodology papers, she saw engagement from students, post docs, and early career researchers, which helped her demonstrate the teaching value of her work.
William Gunn, Mendeley, talked about issues and standards related to article-level metrics, while pointing out questions for all metrics, whether traditional or alternate. Is the data reliable? Is it complete and accurate? Is it being collected and reported consistently? The data itself can be “cool” or “creepy” depending on where the lines are crossed. Gunn also provided an update on the NISO Altmetrics Initiative, now in phase two.
Raychelle Burks, a post-doctoral fellow at Doane College, talked about her outreach and engagement (O&E) work, including involvement in Sci Pop Talks, the ACS Reactions videos, and participating in science outreach at Geek Girl Con and DragonCon. She posed a question: “How does one convince the ‘higher ups’ that this kind of outreach service has value?” Burks stressed that the O&E service must align with an institution's values and mission. If it doesn't help with promotion and tenure (P&T), that’s a significant barrier. A research intensive university may value these quite differently from the way that a primarily undergraduate institution values them. She noted one university had revised their P&T requirements in order to align better with the campus’ commitment to O&E. It is important for a prospective employee to find out what an institution values regarding outreach (if you cannot find it on their website, then ask during the phone interview). Does the campus have an O&E office? How do these activities fit in the P&T requirements? Are the campus leaders personally invested in these activities? Another consideration is your career level: getting tenure may give you more flexibility to be engaged in outreach than in your early career in research. Along with tailoring your work to match the institution’s O&E commitment, it is essential that you collect the data: surveys, event attendance, interviews and other mentions in the media including social media. The media coverage can get your institution’s name out there in a positive way, which can be good for admissions. Burks can use this information to demonstrate the need for funding, or include it in reports to her supervisor.
Kiyomi Deards, a librarian and assistant professor at the University of Nebraska-Lincoln (UNL), talked about the challenges of metrics, and impact of the “how to do” vs. the more traditional scholarly works. What are the metrics when you're an instructor, a speaker, an expert? How do you measure the impact of that work when there are no examples in the previous P&T folders to follow? Her most downloaded paper in the UNL Digital Commons is a not a peer reviewed journal article, but a handout for a conference roundtable on networking for introverts. Like Burks, Deards stressed the need to align your work with your job description and institutional mission. Because her organization is committed to creating national reputation for research data curation, the paper she wrote comparing and assessing the data management activities at four institutions, the presentations she gave and the workshops she taught on research data curation all tie back to meeting that institutional goal.
In conclusion, the panelists were asked to identify one or two key suggestions.
Rouhi: Get an ORCID and DOIs; create identifiers in institutional repositories so the work can be tracked in Altmetric and other tools.
Gunn: Push back against policies that limit your work from getting out there and being shared.
Burks: Nobody will do PR for you as you will, but take advantage of campus experts, who can help.
For every outreach activity, include both a PR and metrics plan.
Deards: Your work needs to be findable online, even if it's just a bibliography on LinkedIn.
Teri Vogel, Symposium Co-Organizer and Presider
Technical and methodological advances in almost all natural scientific disciplines have led to enormous amounts of experimental and calculated data being available in the written literature and databases. Both the quality and the reproducibility of data are important factors when generating hypotheses, designing experiments, and creating new knowledge. However, the way to finding the nuggets in this scientific goldmine is paved with unknown error levels. Difficulties arise when comparing one’s own experimental findings with those published in the literature, or by being confronted with incomprehensible experimental results and conclusions drawn by authors. The inability to reproduce these findings, not to mention the challenges to construct computer models on the basis of published experimental data, highlight the seriousness of the problems. Furthermore, the quality of data in databases is of course highly dependent on the reliability and depth of literature reports, which in turn can only provide high quality information if the experimental context, in which the data were generated, is comprehensively reported. However, this so called metadata is often inadvertently or deliberately incomplete. In the Beilstein ESCEC Proceedings, 2007, Nicolas Le Novère expressed the consequences more drastically: “There is no point to exchanging quantitative data or models if nobody understands the meaning of the data and the content of the models beside their initial generators.” 
The aim of the ACS CINF symposium “Research Results: Reproducibility, Reporting, Sharing and Plagiarism” was to discuss the reproducibility of research results in various fields of chemistry, improving the way that data can be validated, for example, through better reporting and sharing, and to consider the effects of the “publish or perish” paradigm, in particular, in terms of "salami slicing" and plagiarism. In general, the goal was to raise the awareness of potential benefits of changing some current research and publishing practices. The symposium was organized by Martin Hicks (Beilstein-Institut) and chaired by Martin Hicks and Carsten Kettner (Beilstein-Institut) for the three half-day sessions. The screenplay of the first session set the stage for the analysis of the current situation by addressing questions on the motives, and the practical and technical reasons for publishing irreproducible, inconsistent and even fabricated and plagiarized data. In the second session the speakers proposed a variety of potential ways and solutions in order to increase the value of information in journals and databases, and the third session addressed research communication models that are aimed at supporting assessment and quality control of data by the community.
The first session was started by Sara Bowman (Center for Open Science) who shed light on the researchers’ incentives to publish their data. She concluded that often the community is more interested in being visible through publications rather than in disseminating correct data. The use of short-cuts within the circle of hypothesis-driven research and dubious practices, such as eliminating undesirable results or poor application of statistics, can lead to low-quality and often hardly reproducible data. It is not unusual that researchers make the hypothesis fit the data instead of using the data to confirm (or disprove) a hypothesis, although claiming otherwise. [2, 3]
Editor-in-Chief of ACS Nano, Paul Weiss (California NanoSystems Institute, UCLA) reported on publication practices that are considered a common practice even by experienced researchers that range from slightly manipulated data in diagrams to the often observed “copy & paste” practices of previous written texts from the same author. In particular, with regard to self-plagiarism, many authors have not yet developed any sensibility that, once sold, texts cannot be reused in subsequent papers. For the future, this means increased efforts need to be invested by journal editors not only to implement tools for detecting plagiarism, but also to convince authors to change this behavior. Interestingly, PI’s rarely seem to be good models for their students. [4, 5, 6]
A different view on some scientific practices was presented by Kenneth Busch (Office of Inspector General, National Science Foundation) who talked about research misconduct investigations. As a major US-based funding agency, the NSF is interested in both the accuracy of research and the general availability of research results. It is acting as a trustee of taxpayers’ money (as do most funding agencies) and wants to see this money spent efficiently. Correspondingly, NSF has developed a set of rules, which are monitored to make sure that processes for archiving and sharing data are implemented for proper conduct of research. Unfortunately, these rules are often neglected, not only by the researchers themselves who are awarded the financial support, but also by the organizations for which they work. Some real life examples gave insight into the monitoring and investigating activities of NSF (http://www.nsf.gov/oig).
Robert Bergman (Department of Chemistry, University of California, Berkeley) talked about his observations of scientific misconduct in organic and inorganic chemistry research. By means of some examples he showed that both journals and academic institutions are actively addressing ways to discover both manipulation of data and scientific fraud in detail and obviously welcome the support from the Office of Research Integrity, but this process usually takes a long time from the formal allegations to the implementation of actions taken against researchers. In the case of doubtful research results, which cannot be ascribed to weak methodological approaches, some journals try to introduce a post-peer review system that includes the repetition of experiments by independent researchers. Despite the success of this procedure, for example, for homeopathic studies, it is questionable if this method of peer review would be able to be generally implemented due to potential high costs for the experiments and low benefit for the conducting researchers. (See case summaries https://ori.hhs.gov/case_summary).
The same topic, reproducibility as a means of establishing the reliability of research results, was addressed by Paul Clemons (Computational Chemical Biology Research, Broad Institute of Harvard and MIT). By confrontation of the three terms: reproducibility, resilience, and consilience, he showed that the meaning of experimental results is relative and depends on the question asked prior to designing the experiment, the hypothesis being generated after the results are obtained. With the example of screening of small molecules as potential drugs in cancer therapy, he demonstrated a high degree of reproducibility and consilience of his data when a significant amount of basic data is taken from several and unrelated sources. The strength of this approach is dependent on the availability of a broad data pool resulting in a high degree of resilience which obviously derives from the statistical distribution of strong (true) data and background noise, that is, weak data. [7, 8]
Rick Danheiser (Chemistry Department, Massachusetts Institute of Technology) asked the question: “Why are the procedures in synthetic organic chemistry often not reproducible?” In principle, he demanded that papers that are not reproducible should be retracted, but this needs to be traced by the journals. His observation was that in the period between 1982 and 2005 in 12% of the papers submitted to Organic Syntheses the results were not reproducible. In the subsequent period until 2015 this number dropped to about 7%. As the main causes for irreproducibility in general, he identified errors such as: the identity and purity of the reactants, which were not determined accurately, temperature control issues and, in some cases, unidentified artificial issues, which led to problems with the repetition of the data. In particular, with regards to the reactants used in the assays, a number of factors can affect the successful reproduction of the findings from one lab by another one. Often, failures are explained by the use of impure and aged compounds or the compounds used were incorrectly identified. Sometimes, experimental data result from contaminations of mixed solutions rather than from single compounds. In the case of aged compounds, the unidentified contaminant contributed to the result whereas the desired compound was absent. In conclusion, many factors can lead to irreproducible results if the experiments are not carried out with strict accuracy.
The usefulness of published data in models is an often discussed issue and was addressed by Tim Clark (Computer Chemistry Center, University of Erlangen-Nürnberg) in his talk. He emphasized that the modeled data never can be better than the experimental data, but often, when obtaining Quantitative Structure-Property Relationships (QSPR), models appear to generate better data by applying interpolation techniques that may over-fit data. Interestingly, research also goes through various fashionable phases in terms of preferring specific algorithms to describe the properties of datasets. When looking at the performance of models one can also assess the experimental data and gain insights into the quality of these data. By means of real examples of simulations and modeling of training data that were enriched by artificial noise, Tim presented the results of his investigation of the effect of noise on the performance of a state-of-the-art regression procedure. (Bagging multiple linear regression demo is available at: http://www.ceposinsilico.com).
The poor characterization of inhibitors used in pharmacological studies against proteins of signal transduction cascades was addressed by Aled Edwards (Structural Genomics Consortium). He noted that commercial inhibitors used in biomedicine appear to suffer from over-effective marketing. The reason, why they are used may be linked to the sales pitches of the vendors. The probes available generate irreproducible results, but are involved in an extremely high number of publications for non-selective and poorly characterized inhibitors of kinases. However, well-characterized chemical probes can help identify new targets and thus push research into new areas. The Structure Genomics Consortium (http://www.thesgc.org/), together with its network of pharmaceutical companies, decided to be highly systematic when developing structure-guided methods to produce inhibitors of high quality, that is, structurally and functionally well-studied. With this approach this consortium was able to develop specific inhibitors against protein kinases within only a few years and at low cost that are involved in epigenetic signaling.
The scientific community is often unable to differentiate between reliable and unreliable data due to reporting practices that are characterized by obscurity. Carsten Kettner (Beilstein-Institut) opened the second session with his presentation of a community-driven initiative that is concerned with the reporting of enzymology data. The STRENDA (Standards for Reporting Enzymology Data, http://beilstein-strenda.org) Commission has developed reporting guidelines, which are already recommended by more than 30 biochemistry journals. The aim of the guidelines is to help authors to include all relevant information that is required for interpretation and reproduction of the experimental data. However, the STRENDA guidelines and those from other standardization initiatives, and also rules of funding agencies, all suffer from the same fate, namely, neglect of use. In order to make the guidelines applicable to the entire community, the Commission developed a web-based software tool that assesses the data entered from the manuscript for compliance with the STRENDA guidelines. In addition, after the publication of the manuscript these data will be made public in a database. It is hoped that after the release, this system will gain wide acceptance within the scientific community. A similar path is being followed by the MIRAGE (Minimum Information Required for A Glycomics Experiment, http://beilstein-mirage.org) project that proposes reporting guidelines when data on identification and analysis of glycans are reported.
Will York (Complex Carbohydrate Research Center, University of Georgia) first reported that glycans are inherently more complex than proteins and nucleic acids; they are not coded by genes, but catalyzed by specific enzymes, which are specific gene products. This means that for oligosaccharides, tens of thousands of genes need to be expressed in an extremely coordinated way. Oligosaccharides provide numerous combinations of their building blocks, monosaccharides and, in addition, are often branched. Thus, predictions are not possible and validation of published data is very difficult, unless specific information about the methods used to generate and interpret the data is fully and comprehensively given. The MIRAGE Commission (http://beilstein-mirage.org) is addressing a number of glycoanalytic methods when developing guidelines for reporting glycomics data, including mass spectrometry, diverse chromatography approaches and glycan arrays. In order to make these guidelines widely applicable to the community, the group is also developing data exchange formats and specifications for computer-accessible data.
The collection of high-quality data in a database is the central project of the Cambridge Crystallographic Data Centre (CCDC). Ian Bruno informed us that every year CCDC stores about 100,000 new crystal structure records for small molecules. The CCDC provides computational methods that support iterative modeling (2D and 3D) as well as methods for simplification and abstraction. To ensure that raw data are reliable and that reasonable models can be made, it is essential that the experimental conditions are included in the dataset. This metadata, which includes the temperature and pressure of the study, type of radiation, and the model of the instrument, is captured in the Crystallographic Information Framework (CIF), which is a standard format for crystallographic data. Beyond the experimental conditions, CIF data also contain information about the raw, processed, analyzed, and interpreted data. This framework is a suitable prerequisite for providing services for publication, deposition, and validation purposes.
Sharing, reproducibility, and replication, were the headlines of the talk by Philip Bourne of the National Institutes of Health. He delineated the challenges for ensuring rigor and transparency in data reporting. A combination of many pressures such as the scientists’ need for becoming visible within the community, receiving incentives and grants, and creating innovative science with novelty and positive results, rather than negative data, leads to insufficient reporting, poor experimental design, or both, which in turn results in a lack of reproducibility. Therefore, NIH set up some principles to raise awareness within the community, enhance formal training, increase published data quality by adoption of a more systematic review process, and provide sufficient financial support for the investigators.  These principles were endorsed by over 130 journals, which paved the way to more detailed means with regards to both the development of alternative methods for judging the quality of grant proposals, and the implementation of infrastructure for the deposition of machine-readable data. (Presentation slides)
Open data, that is, research data, published and unpublished, raw and analyzed, stored in publicly accessible databases, is considered the gold standard for maintaining high quality. The hope is that scientific fraud and data manipulation can be prevented or, at least more quickly uncovered and investigated, since post-publication reviewing can be carried out by the entire scientific community. In addition, open data can create a very broad data basis, which after successful integration may increase the value of the collective scientific data by amplifying significant findings and reducing the impact of poor data as is expected in a Gaussian distribution. [10, 11] Thus, the third session focused on data sharing and exchange, as potential means for the improvement of data in literature and databases.
After John Overington (European Bioinformatics Institute) unfortunately had to cancel, Antony Williams (Cheminformatics, Royal Society of Chemistry) stepped in to talk about the need to make data standards compulsory. The emphasis of these standards is to prepare any data that also include presentations, images, diagrams, and schemas, for making them publicly accessible. There are already many resources available for publications, pictures and drawings, that can be downloaded and printed, but they are not machine-readable, and thus cannot be re-analyzed using a suitable software tool. Therefore, the goal is to deposit this material in appropriate databases in compliance with widely accepted standards. The talk concluded with the statement that the current standards are rarely in practical use, and thus should be mandatory. Even though mandatory standards may be burdensome for scientists, they are considered advantageous for science.
In his talk, Evan Bolton (National Center for Biotechnology Information) focused on the access and integration of data that are distributed in various databases. In the last decade the amount of publicly accessible data has been growing at nearly exponential rates. However, the databases are usually not interconnected, and thus scientists need to query a number of databases to obtain a dataset that meets their needs. Besides data quality issues and the need for manual curation of the data, there is much push towards the ability to access all the databases at the same time on just one mouse click. In contrast to the title of the talk (“Globalization of Big Data”), the presentation showed ways toward a centralization of distributed data on the local computer by implementing an integrative query tool that includes required ontologies and terminologies. The tool suggested here is RDF, Resource Description Framework (http://pubchem.ncbi.nlm.nih.gov/rdf/), which is designed as a metadata data model, but can also be used as a description of information implemented in databases. Examples from chemistry showed that RDFs could be applicable to integrate and harmonize data, provided that more open data become available.
The quality of data in databases was the topic of the talk given by Denis Fourches (Chemistry Department, Bioinformatics Research Center, North Carolina State University). He stated that the application of high-throughput screening in chemistry generates huge amounts of data on chemical compounds, which are stored in an increasing number of databases, but the problem is that most of this data is considered irreproducible since they are incomplete, inconsistent, irrelevant, inaccurate, and incorrect. Thus, there is need for multidisciplinary approaches for identifying, characterizing, and potentially curating problematic data entries, as well as the demand for guidelines and workflows to better ensure the reproducibility of chemical and biological data. In order to increase the value of this data for virtual screening, cheminformatics approaches were developed to detect erroneous records in large chemogenomics datasets and to formally correct and curate these data. The suitability of these methods was demonstrated using examples of the integration of data on CPY450 inhibition profiles (SuperCYP http://bioinformatics.charite.de/supercyp/), the detection of false-positive and false-negatives, and the normalizing of the experimental variability in multi-run HTS (High Throughput Screening) campaigns. 
The last talk of the session was given by Courtney Soderberg (Center for Open Science), who presented a project for collaborative research to support researchers in implementing better research practices and to increase the openness, integrity, transparency, and the reproducibility of scientific research (Reproducibility Project: Cancer Biology https://osf.io/e81xl/). The core of this project is an open source web-based framework which is intended to act not only as a portal for the deposition and sharing of raw data, metadata, analyzed and interpreted data, but also for the deposition of project plans and documentation of scientists who are working on the same project from geographically separated labs. In principle, this data can be either kept private within a defined group of scientists, or shared with the entire world if the researchers would like to do so. The idea is to accumulate the entire knowledge on a research project, giving a high degree of transparency of workflows and data, in order to be able to generate reproducible information. The major difficulty might be to convince the scientific community to use this framework as a kind of LIMS (Laboratory Information Management System) that stores all data, including confidential, unpublished data, in the cloud.
“Trust but verify” became the slogan of the session. Scientific fraud and deliberate manipulation of data is imputed to a very small minority of the scientific community. But as discussed by many speakers, there are many mechanisms that can lead to inaccurate and incomplete research results that lack the high standards of science. The organizer obviously struck the right note with this symposium. Throughout the entire session between 40 and 60 participants contributed to constructive discussions setting a vibrant atmosphere even long after the last talk. Due to many comments and opinions from the community that clearly demand an improvement of data quality and integrity in the written literature, this debate will be an ongoing process. Hence, this symposium can be considered a follow-up of the discussion at last year’s symposium “Global Challenges in the Communication of Scientific Research” in San Francisco organized by David Martinsen and Norah Xiao (http://bulletin.acscinf.org/node/616) and would bridge to the symposium entitled "Scientific Integrity: Can We Rely on the Published Scientific Literature?" organized by Judith Currano and Bill Town at the next fall national meeting in Boston.
Carsten Kettner, Symposium Presider and Presenter
Computational Storing, Searching, and Comparing Molecular & Chemical Structures
Methods for searching and mining databases of chemical structures to find similar structures or to cluster and organize structures with desirable activities or toxicological properties are of paramount importance. This symposium presented several novel graphical and colorful visualization methods for display of clustering results as well as novel field and feature characterization methods. Examples were presented of the use of neural network and chiral code descriptors as well as the illustration of clustering methods present within the Knime workflow programming toolsets.
Colin Groom, Cambridge Crystallographic Data Centre, started the session with a nice historical perspective on the 50th anniversary of the Cambridge Structural Database (CSD) and the IsoStar tool for probabilistic interaction mapping and statistical analysis of fields, fingerprints and molecular similarity. He discussed the use of full interaction maps from the crystal structure data, and the interaction fields derived that can be used in virtual screening approaches.
Joshua Swamidass, University of Washington St. Louis, led a spirited discussion of a negative result and the failure of a method developed to include chirality in chemical property predictive fingerprints. Unfortunately there are not many methods which can successfully preserve chirality information for mining chemical database information.
Matthew Segall, Optibrium, described a graphical method using “cards” implemented within their Stardrop software product to display structure-activity relationships and matched molecular pairs for lead optimization. The graphical method is meant to offer improved and intuitive visualization of results over chemical data spreadsheets.
Rachelle Bienstock, organizer and presider of this symposium, presented fingerprint and clustering methods available, and their implementation and use within the Knime workflow software. She presented a novel chemotype method which preserves more structural information in comparison to many 2D fingerprint methods implemented within Knime that can effectively cluster compounds and be used for predictive toxicology.
Tamsin Mansley, Dotmatics, rounded out the session with a presentation of the clustering fingerprint methods, and the colorful graphical visualization methods available within the Dotmatics software. This includes color-coding structural components, depicting changing fragments, and graphically presenting the results of structural comparison calculations.
The session offered a broad overview of methods available for analyzing, mining and visualizing the increasingly large compound databases. This enables successful emergence of patterns and clustering of compounds which can be used for activity and toxicity prediction and enhance lead optimization.
Rachelle Bienstock, Symposium Organizer and Presenter
The symposium on the “Development and Use of Data Format Standards for Cheminformatics” included speakers discussing standards already in existence, as well as standards still under development. Following the symposium on “Reproducibility, Reporting, Sharing & Plagiarism” earlier in the week, this symposium provided a perspective on what might be done to enable the reporting and sharing.
Stuart Chalk, from University of North Florida, described three standards projects in which he is involved. The first, the Analytical Information Markup Language (AnIML), has been in progress since 2003, and is nearing completion. Chalk showed some of the details of the standard, some examples of the markup, and examples of the display of spectral data marked-up according to the standard. Whether this is enough to establish uptake of the standard remains to be seen.
Chalk also described ChAMP (the Chemical Analysis Metadata Project), creating a standard for standards. The goal of the project is to define a minimum set of metadata to be used for all chemical standards development projects. While JCAMP-DX (Joint Committee on Atomic and Molecular Physical Data Exhange), AnIML, CSX (Chemical Semantics XML), and others all have had to develop metadata for their standards, those metadata efforts are all duplicative. It would be much more efficient to settle on a standard set of metadata, extend those standards where necessary, and allow the standards efforts to focus on the data unique to their discipline.
Chalk and Mirek Sopek, Chemical Semantics, Inc., discussed the details of an ontology standard for computational chemistry called CSX, Common Standard of eXchange. Chemical Semantics, who developed the standard with Department of Energy funding, are seeking to establish adoption by the major computational chemistry software packages. The goal of the project is to collect and organize the methodology as well as the results of computational chemistry calculations, accepting input from the major computational packages. This is accomplished in either of two ways: adding a capability to create an XML output file in addition to the normal output file, or converting the standard output to the CSX format. The CSX ontology is expressed as semantic web RDF (Resource Description Framework) triples, with mechanisms for representing data for both humans and machines.
Ian Bruno, Cambridge Crystallographic Data Centre, discussed the development of the CIF (Crystallographic Information Framework) format. While the JCAMP-DX format served as a starting point for AnIML, the STAR format (Self-defining Text Archive and Retrieval) was the basis for CIF and for PDB (Protein Data Bank). Although it is possible to represent other types of data using STAR and, in fact, a STAR-based chemical substance representation was developed, Bruno noted that the STAR format found application only in the structural chemistry and structural biology communities. An effort from PDB is now underway to convert to macromolecular CIF. The format has been used internally by PDB, and will become the standard PDB format in 2016.
Steve Heller, InChI Trust Project Director, provided an update on InChI (IUPAC International Chemical Identifier). This standard has already been incorporated into a number of databases, as well as into some journal publications. Heller noted that InChI is well-defined for small organic molecules, and several working groups have completed the specification for Markush structures, polymers and mixtures, and reactions. The software needs to be modified to handle these new specifications. Future plans include inorganics, organometallics, large molecules, such as biopolymers, macromolecules, proteins, and enzymes, as well as crystal structures. Finally, regarding the speed of adoption of standards, Steve noted that the metric system was adopted as the measurement of the United States in 1866, which was amended as the SI system in 2007, but it is still has not taken hold as a standard in the United States.
Ken Kroenlein, from NIST (the National Institute of Standards and Technology) in Boulder, described the workflow for incorporating thermodynamic data from a number of journals, including the Journal of Chemical and Engineering Data and the Journal of Chemical Thermodynamics, into the NIST ThermoML database. Initially, it was anticipated that authors would use the ThermoML tools to submit their data to NIST. This did not work out as expected and, at the current time, undergraduate students are employed to extract the data from journal articles, after acceptance, but before publication. Errors are found in about 30% of the articles and these are corrected prior to publication. The data files are then made available after publication. NIST is currently working on automated procedures to better identify those articles containing thermodynamic data, to reduce the number of papers for human curation, and more quickly and efficiently process the data for publication.
Demonstrating some of the flexibility of JCAMP, Bob Hanson described JCAMP-MOL, an extension to JCAMP that allows for the representation of a structure, in any format that the software Jmol can read, in addition to the JCAMP spectral data. Using this extension, it is possible, using JSmol and JSpecView, to display structural and spectral data and highlight spectral features and the corresponding structural features. Hanson also demonstrated real-time NMR prediction, using APIs to transmit molfiles via the cloud to servers in remote locations and return the data necessary to build the JCAMP-MOL file with the spectrum/structure correlations.
While not giving the last presentation of the day, Tony Williams, from the Royal Society of Chemistry, posed a question that perhaps provides as good as a summary about any current state of affairs regarding cheminformatics standards; that question is: “How good is good enough?” While much effort has been expended on standards, both for spectral data and for structure representation, Williams proposed that two standards, JCAMP and molfile, could suffice to enable data sharing at much greater levels than we do now. These standards aren’t perfect. Vendors have added custom tagging in order to store metadata not captured by the formal standard. The formats could certainly be improved, but they are good enough to use and to share data, and they can be used now. Better standards could be developed, and as we learned, many standards are under development. However, standards that are not yet available are certainly not any better than no standard at all. While JCAMP may be imperfect, it is available now. When (and if?) the new standards are ready, the data in the current formats can be converted.
David Martinsen, Symposium Organizer
In 1965, Olga Kennard, with the support of J.D.Bernal, obtained some government funding and assembled a small group of crystallographers and clerical staff to begin work on the Cambridge Structural Database (CSD). I first remember hearing about the project as a crystallography PhD student at Lancaster University and had little idea, at the time, that I would become involved in the project within a few years.
My connection with the Cambridge Crystallographic Data Centre (CCDC) covers two distinct eras: from 1969 to 1974 I worked as a Senior Assistant in Research at Cambridge’s Chemistry Laboratory in Lensfield Road with the main responsibility for computerizing the database, and then from 2003 to 2011 (when I had retired from ChemWeb), I joined the CCDC Board of Governors and eventually became Chair.
The early years
By the mid-60s, it became clear that the number of crystal structures being determined was growing rapidly. Jack Dunitz later told me that, up to this time, a good crystallographer could hold the details of any known crystal structure in memory and have them at his/her fingertips. However, when I joined in 1969, the total number of known organic and organometallic structures had already reached 5,000 and that number was to double again in the next five years. Today, the total number of published structures has reached in excess of 750,000.
In 1969, the CSD database consisted of many sets of 80-column punched cards, assembled and maintained in card trays in a filing cabinet in our common workspace in Lensfield Road. As a first task, we loaded the card images on to magnetic tape and, so as to preserve as much as possible of the existing workflow, we developed a suite of programs to check and maintain these card sets without changing formats. Our priority at the time was to begin to create some books with which we could share the database with colleagues. We were fortunate to obtain use of some computer typesetting software developed for Science Abstracts by the INSPEC group at IEE (Institution of Electrical Engineers), but as well as adapting the software to produce the pages we had designed for the initial typeset bibliographies, we also had to create tapes on an IBM computer which would be readable on an ICL 1900 computer (which used a totally different character representation). The challenge was met and the first two-volume bibliography was published in 1970 by the International Union of Crystallography (IUCr). Supplementary volumes of the bibliography were published in 1971, 1972 and 1974, and then annually. In 1977, a set of comprehensive retrospective indexes 1936-76, including a KWOC (Key Word Out of Context) index, was produced.
In parallel to the production of bibliographies, we began the task of checking the datasets for self-consistency. At a time when computer typesetting of journals wasn’t common, many errors were introduced at the typesetting stage. Digits were often transposed in tables of atomic coordinates and other errors were commonplace. We estimated that some 12% of the unchecked crystallographic literature was wrong and we initiated a large program of error checking. Where problems were found we tried to suggest possible corrections, but we always sought confirmation from the original authors. The first data publication (volume A1) was published in 1972 by IUCr as a continuation of the Chemical Society’s Interatomic Distances special series and covered the literature from 1960 to 1965. It contained some 1300 entries and, for each entry, calculated bond lengths, bond angles and torsion angles were presented. We also generated stereoscopic diagrams which enabled most people to visualize the three-dimensional structure.
In December 1972, a magnetic tape copy of the database was installed by Richard Feldman at the US National Institutes of Health, which became the first national data center, acting as a data distribution point for crystallographers in the United States. As more national data centers became established, the format of the database became more important and thoughts were given to a total database restructure and to adding chemical connectivity information to each record.
CCDC in the 21st century
Fast forward 30 years and the picture has changed dramatically. In the intervening period, CCDC has become a charity (technically a company limited by guarantee) with a commercial subsidiary that handles the thriving software business. Now the bulk of CCDC’s income derives from services provided to the chemical and pharmaceutical industries. A new building, constructed adjacent to the University Chemical Laboratory in the 1990s, houses all aspects of the UK operations. Some US sales operations are co-located with the PDB (Protein Data Bank) facility in New Jersey. As well as database maintenance (which is now as automated as possible), software development and basic research are located in the Cambridge, UK office. As technology became more powerful, new distribution methods became possible and much of the database distribution occurs over the internet, rather than physical mailing of DVDs or magnetic tapes.
Most of the original CCDC personnel from the 1960s have reached retirement age. Robin Taylor (who led the software development group), W.D.S (Sam) Motherwell (who led the research group), Frank Allen (Executive Director), and Steve Salisbury (Administrative Director) all left CCDC within a relatively short period, but Frank Allen became an Honorary Fellow and continued his research interests for a further six years until his untimely death in 2014. Colin Groom was appointed Executive Director in 2008 following Frank’s retirement and benefited from Frank’s advice. Colin has managed the CCDC well in the following years.
CCDC is a recognized teaching institution at Cambridge and has co-supervised PhD students with the staff of the University Chemistry Department in Cambridge or elsewhere. In a typical year, two or three fellowships are awarded to PhD students. One of the highlights of the spring meeting of the Board of Governors was an extra day which gave an opportunity to hear from all the current students and to meet their supervisors.
I have decided to make this a personal recollection rather than a slick commercial presentation on the CCDC and its products. The website http://www.ccdc.cam.ac.uk contains an up-to-date overview.
William Town. Former Chair, CCDC Board of Governors
The theme of the Spring 2015 American Chemical Society National Meeting was “Chemistry of Natural Resources.” In accordance with this theme, it might be interesting to look at a particular type of natural resource, metallic ores, and at the chemical processes used to separate metals not only from nonmetallic elements such as oxygen and sulfur, but also from other metals. Since this is a bulletin on chemical information, the sources used to find this information would be at least as much of interest as the information itself. Here I describe the literature sources used to learn about the recovery of lead from its principal ore, galena, with emphasis on processes to separate silver from lead.
Galena is primarily lead monosulfide (PbS). Notably, the CAS Registry Number (RN) of galena (12179-39-4) is different from the CAS RN of lead monosulfide (1314-87-0). In addition to lead, galena often contains commercially valuable amounts of silver and sometimes gold. Copper, tin, arsenic, antimony, and bismuth are also frequently found in galena. (Image source: http://en.wikipedia.org/wiki/Galena)
The first chemical step in galena processing is roasting, which converts the sulfides to oxides. The equation for this is nominally:
PbS + 1.5 O2 → PbO + SO2.
However, the PbO combines with other oxides, and most of the lead ends up as a silicate, Pb3Ca2Si3O11. The silicate is either processed in a lead blast furnace, or in an Imperial smelting furnace. In the lead blast furnace, carbon monoxide is used to reduce the lead-containing silicate as follows:
Pb3Ca2Si3O11 + 3 CO → 3 Pb + CaSiO3 + SiO2 + 3 CO2.
The oxides separate as a slag and one obtains lead bullion. In the Imperial smelting furnace, lead and zinc are processed together. Once again carbon monoxide is used to reduce the target metal oxides: liquid lead settles to the bottom and is withdrawn to form lead bullion, while zinc vapor rises to the top, where it is condensed.
Metals and metalloids which are not reduced by the carbon dioxide form a slag. Whichever furnace is used to produce the lead bullion, a large portion of the copper separates on cooling as "dross;" the dross is a mixture of copper, lead, and other impurities, and is processed separately. Meanwhile, additional copper is removed from the bullion by reaction with copper monosulfide:
Cu(Pb) + CuS → Cu2S.
The bullion is then “softened,” either by blowing air through the molten lead bullion (the classical process) or by treatment of the lead with molten sodium hydroxide containing sodium nitrate (the Harris process). Either of these softening processes removes arsenic, antimony, and tin from the lead. Bismuth, zinc, and silver remain with the lead. It is at this point that the silver is separated from the lead.
Four methods exist for separating silver from lead; the term desilverizing may be used to denote any of them. Cupellation is a process in which lead bullion is oxidized by blowing air through the melt; lead oxide separates out, and silver and other noble metals remain in the metallic state.
The Pattinson process separates lead from silver by melting the mixture and letting it cool until crystals form. The crystals are enriched in lead, and the melt is enriched in silver. The process is repeated several times. In the Parkes process, molten zinc is added. It does not mix with the molten lead, and silver is extracted into the zinc layer. The zinc is then distilled off. Finally, silver may be separated from zinc electrochemically, with the silver being recovered from the anode slime.
The information in the preceding paragraphs was obtained from one classic reference and two more up-to-date references. The latest reference is Alain Vignes, Extractive Metallurgy, Wiley-ISTE, 2011 (ISBN 1848212925). This is a three-volume set, and is rich in figures and equations. Among the desilverizing processes, only the Parkes process is mentioned in the section on lead refining. Somewhat older, but more comprehensive, is Fathi Habashi, Handbook of Extractive Metallurgy, Wiley-VCH, 1998 (ISBN 3527287922). This is a four-volume set and the volumes are much larger than those of the Vignes reference. All four of the desilverizing methods are described in the chapter on silver; the chapter on lead describes only the Parkes process. The classic reference, J. W. Mellor, A Comprehensive Treatise on Inorganic and Theoretical Chemistry, Longmans, Green & Co., 1923, also describes all four desilverizing methods. The desilverization of lead has its own section, in the chapter on silver in volume 3. One should also note that the Kirk-Othmer Encyclopedia of Chemical Technology (5th edition, 2007, ISBN 0471484967) has a chapter on lead and lead alloys, and that Ullmann’s Encyclopedia of Industrial Chemistry (ISBN 0471484967) has a section on the refining of lead bullion in its chapter on lead. Kirk-Othmer mentions cupellation, the Parkes process, and electrochemical refinement, whereas Ullmann’s mentions only the Parkes process.
Of course, for the latest developments in desilverization technology, one must go to the recent literature. In addition to Chemical Abstracts and the usual patent databases, one might mention the database METADEX in this regard. METADEX is the electronic version of the print publications Metals Abstracts, Metals Abstracts Index, and Alloys Index, and is produced by ProQuest LLC. It provides information on the properties, fabrication, applications, and development of metals and alloys, including the processes for extraction of metals from their ores. METADEX is available via STN (but not SciFinder) as well as via ProQuest.
Several reference resources have been described which discuss the removal of silver from lead. (This is not intended to be a comprehensive list of such resources). Four general methods of removing silver from lead were described in these resources. All references described the Parkes process (extraction using zinc), which appears to be the most commonly used process today. Three other methods: cupellation, electrochemical separation, and the Pattinson process, are described in some of the references. Although the search here was focused on the separation of one pair of metals, these same references should be useful when investigating other metallurgical separation processes.
David Shobe, Assistant Editor, Chemical Information Bulletin
I’m not into betting and you may not be either, but for this issue of the CIB I’m offering a trifecta: reviews of three books on scientific careers. The timing is fortuitous since all three crossed my desk in advance of the next CINF Symposium on Careers at the upcoming Boston ACS meeting (see the announcement elsewhere in this issue). Chemical information may be for CINF members and CIB readers an “alternative” career, one pursued after being trained and educated in chemistry or related subjects. Therefore, the reviews will emphasize treatment of these aspects and hopefully provide guidance for buy/no buy decisions either for yourself or for students if you are a librarian or mentor.
Career Options for Biomedical Scientists; Janssen, K., Sever, R., Eds.; Cold Spring Harbor Laboratory Press: Cold Spring Harbor, New York, 2015. 232 pages, ISBN 978-1-936113-72-9 hardcover, $45.00.
Obviously aimed at biomedical students and scientists, this multi-authored book has much material relevant to chemists aiming for a career other than as a tenure track academic at a research university. The number of those with a PhD in the sciences continues to increase (as well as the number of post-docs), but the number of available tenure track positions remains relatively constant. “Alternative” careers, those still maintaining a presence in science, are becoming the norm in prospects for PhD science graduates. They also are attractive to those in other research positions looking for some other career path. Fortunately, many of the skills acquired in doing PhD research are necessities for a wide variety of careers including critical thinking, problem solving, evaluation of data and research, communication, and time management.
Careers described include teaching at small liberal arts colleges, facility management, academic administration, science and grant administration (NIH authored), science policy (NIH authored), science society (American Physiologic Society), biomedical foundations, patent law, biotech startups/entrepreneurship, management consulting, medical communications, science journalism/writing, and science publishing. The chapter on patent law is quite good and exemplifies that scientists who pursue these careers have not “left” science. Both patent agents and patent lawyers are described and so is the need for certification for both. Jobs in medical communications include editorial, account management, and executive positions. Helen Pearson, Chief Features Editor for Nature, authors the science journalism chapter and describes a number of courses and paths to success in the industry. Journals, books, and the effects of open access and anonymous refereeing are discussed in the publications chapter.
Each chapter also describes the jobs available, skills and qualifications needed, getting a foot in the door, career progression or ways out, the author’s personal experience, dos and don’ts, references, additional resources, and Web resources. Most of the chapters and examples are in the biomedical sphere. Much is applicable to chemists, but several alternative careers are not even mentioned, including librarianship, indexing and abstracting, database production and electronic access, and pre-college teaching. Information technology is discussed in the chapter on site management.
The book is recommended for students, especially graduate students, professors, mentors, and scientists exploring a career change, and for academic libraries and career centers.
Navigating the Path to Industry: a Hiring Manager’s Advice for Academics Looking for a Job in Industry, Nelson, M. R., Annorlunda Enterprises: San Diego, CA, 2014. 72 pages, ISBN 978-0990744528 paperback, $5.99.
This is a brief, but potent book by a hiring manager in the biotech industry, and the subtitle is a good abstract. It is aimed at students, but has good advice for those in academia looking for their first (or subsequent job) in industry. Much of the advice is common to any job search and hiring, but it concentrates on the quirks of industrial jobs and hiring. It offers no guarantees, but hopefully a map to success. At this low price, it is a bargain.
Preparation should begin about a year before actually searching for a job. Tips include: use a personal e-mail address, assemble necessary software, identify skills, and begin networking (including LinkedIn and other social media); and then continue the networking into the actual job search. Other tips include writing resumes and cover letters, knowing etiquette, gaining interviewing skills, including asking questions and fielding inappropriate questions, learning more about yourself, and being prepared to accept rejection.
What You Need for the First Job, Besides the PhD in Chemistry, Benvenuto, M. A., American Chemical Society: Washington, DC, 2015. 183 pages, ISBN 987-0-8412-2962-4, $150.00.
This is a multi-authored ACS Symposium Series book (volume 1165), based on a symposium of the same title at the Fall 2013 ACS National Meeting, Indianapolis, IN, aimed at graduate students, but applicable to job seekers already employed in chemistry fields. The job positions are categorized as corporate, government, and academic. Many of the recommendations and skill requirements such as time management, safety, communication and people skills, and the obvious processes of job application, interview, etc., apply to all three categories.
One chapter has the most detailed description of the entire job search process, which is largely applicable to all job searches. Aspects of skills more specific to the three sectors are described. The skills hopefully developed in education, like analytical and critical thinking, decision making, and problem solving, are necessary, but not sufficient. Corporate jobs also require business and profitability awareness, collaboration and teamwork, confidentiality, and intellectual property awareness. Job positions in academia include tenure track at small colleges, academic leadership, and lectureship at research institutions. The positions described are all in the areas of academic professorship and teaching or lab research, so alternative careers are ignored. Although the title indicates the book is aimed at future PhDs, I think that’s too narrow since many chemistry students decide to go into industry with BS or MS degrees and many of the job hunting methods apply to those students. There are some deficiencies, especially the high cost for personal use. This is a valuable, but pricey book for several audiences including libraries. For more details see my previous reviews of this book in Choice and J. Chem. Educ., both in print.
In conclusion, all three books should be available to job seekers pursuing careers in chemistry or related sciences. Except for the first book, there is no mention of alternative careers so Balbes’ book (Nontraditional Careers for Chemists, Oxford, 2007) remains a key resource.
Robert Buntrock, Member, CINF Communications and Publications Committee
Dr. Donna Wrublewski is the Chemistry and Biology Librarian at California Institute of Technology. She provides reference, instruction, and collection development expertise in the areas of chemistry, biochemistry and molecular biophysics, and biology and biological engineering. Donna’s profile is at: http://libguides.caltech.edu/dtwrub. Prior to coming to Caltech in February of 2013, she was the Librarian for Chemistry, Chemical Engineering, Materials Science & Engineering, and Physics at the University of Florida, Gainesville (2010-2013). Her educational background includes a BS in Chemical Engineering from MIT, and MS and PhD degrees in Polymer Science and Engineering from the University of Massachusetts, Amherst.
Donna has been a prolific contributor to the CINF technical program at ACS national meetings since 2010. She served on the CINF Education Committee 2012-14 and then rose to be Chair of the CINF Membership Committee 2015-17. We met with Donna in Denver to find out more about her professional experience and what is happening in the CINF Membership Committee.
Svetlana Korolev: Donna, we first collaborated regarding your article on the symposium honoring the 50th anniversary of Dana Roth at Caltech in Chemical Information Bulletin (http://bulletin.acscinf.org/node/666). At that symposium you talked about the evolving library services at Caltech (Donna’s presentation slides with notes are at: http://bulletin.acscinf.org/PDFs/247nm99.pdf). Could you evaluate in some depth the emerging services and your involvement in those? How much effort and time do you spend on the new directions in addition to your primary activities as the Chemistry and Biology information specialist? What brings you the most joy at Caltech overall?
Donna Wrublewski: There’s been a huge amount of activity at the Caltech Library since that wonderful symposium. One of the key directions we will be moving in is supporting digital research services, or “E-Science,” including data management. Our new University Librarian, Kristin Antelman, asked me to be part of a Caltech delegation participating in the 2015 E-Research Network, sponsored by the Digital Library Federation (DLF) and the Council for Library and Information Resources (CLIR) (more information here: http://www.diglib.org/groups/e-research-network/). I’m extremely excited to be a part of this, especially since I’m already familiar with the CLIR network, having been an Academic Library Fellow for the past 2 years. The opportunity to engage with both librarians and PhD researchers to gain broad insight into current practices, and to develop new, innovative services, is very exciting. I think this can greatly benefit the Caltech research community, and in addition I can share ideas and perspectives with other institutions. All of this is in addition to my existing duties, which include supporting the Chemistry and Biochemistry Departments, and the entire Division of Biology and Biological Engineering (composed of six research areas). I will admit at times it can be hectic and a bit of a juggling act, but knowing that I provide a unique and valued service to my patrons, continuing what Dana has so wonderfully done for many years, is what makes me most happy at Caltech.
SK: You wrote “Searching for Polymers” chapter in the 2013 best-selling book “Chemical Information for Chemists: A Primer” edited by Judith Currano and Dana Roth, and have presented steadily on teaching scientific information skills and related topics in the ACS CINF technical program since 2010. Please tell us about your current research interests. Are you planning a publication and/or presentation for the near future?
DW: With my current duties, I will admit it’s hard to find time to pursue my own research, but one project near and dear to my heart is educating students on academic integrity and avoiding research misconduct. Colleagues at the University of Florida (UF) first introduced me to the library’s role in this area. Michelle Leonard (UF Environmental Engineering Sciences & Natural Resources Librarian) received an NSF grant to develop a game to teach STEM graduate students about how to avoid plagiarism, and invited me to be on the team when I first joined UF in 2010. (More information about the project is at: http://cms.uflib.ufl.edu/games/gap.) From that project, in conjunction with Denise Bennett (UF Engineering Librarian), she developed Ethics Workshops held in the Library and a guide to Responsible Conduct of Research resources (http://guides.uflib.ufl.edu/stemrcr). Michelle also teaches a one-credit class, “Fundamentals of Research Integrity in the Sciences.” I am currently working with Michelle and Amy Buhler (UF Engineering Librarian) on a book about Academic Integrity Education in Libraries, due out in 2016. I will also be collaborating on a talk for the Fall 2015 ACS Boston meeting with Michelle, Amy, and Dr. Neelam Bharti, the Chemistry Librarian at UF. As a former doctoral student myself, I can say first-hand that this type of education is unfortunately non-existent for many graduate students. It’s extremely important not only for the future of the scientific enterprise, but also for students on a personal, individual level the consequences of misconduct can be tragic (see for example the STAP controversy from the summer of 2014: http://www.nature.com/news/stem-cell-pioneer-blamed-media-bashing-in-suicide-note-1.15715).
SK: I found your guest post “Profile: Chemistry Librarian” in C&EN’s “Just Another Electron Pusher” (http://cenblog.org/just-another-electron-pusher/ 2010/11/profile-chemistry-librarian/) to be very fascinating. Could you share with us more details about your transition to an alternative career in chemical information? What has actually motivated such a move while you were still completing PhD studies researching polymers? What was the reaction from people around you at that time? Which counterpart idea could be put on a balance for your childhood dream of becoming a “mad scientist, who ran around to save the world”?
DW: Honestly, I’d known for a while that neither research academia nor industry was for me. I had experience working in both, and had some wonderful experiences and met some wonderful people, but neither the idea of having to manage a group of students and chase grants, nor the idea of answering to a bottom line, frankly, made me happy. The economic downturn in 2009 was actually a blessing in disguise as it made me consider careers beyond those two options, and that was how I found the position at UF. Academic librarianship lets me stay close to science, “live vicariously” through my patrons, and provide much-needed, expert-level service in the realm of scientific information (among other things), while avoiding a lot of the undesirable aspects of running a research group. Most people were a bit taken aback when I said I was becoming a librarian, mainly because the stereotypical aspects and ideas of librarianship are still embedded in the mainstream perception. When I tell people what I actually do: solve problems, teach, network, research, design and play with cool tools, among other things I’m forgetting right now, they realize how perfectly it suits me. Solving problems and helping others are the things I truly relish, as it’s what the doctor does all the time, and has inspired me for as long as I can remember. Ideally, I want to be that resource that I (very unfortunately) hardly knew existed while I was a student.
SK: Donna, could you name any professional organizations or other channels that you follow closely for your professional development? What would you recommend for fellow science librarians?
DW: CINF has been a truly wonderful resource, and again I need to thank Michelle for submitting talks back in 2010, as that is what really got me into the community. I would highly recommend CINF to any librarian who has “chemistry” in his or her title, and I particularly recommend webinars and the CHMINF-L mailing list. I’m also in the SLA Chemistry Division, and recently joined the Biology Division as a way to improve my skills in that area. CLIR has also been a fantastic place to meet other PhD’s making the transition into the library and information world. Many of us have similar experiences despite different backgrounds, and it’s been illuminating to talk to scholars in history or archaeology and learn about the differences (and unexpected similarities!) in the way they do research and how I was trained as a polymer engineer. I also keep an eye on various education resources, as instruction is a large component of my work. I work closely with Caltech’s Center for Teaching, Learning and Outreach, and the Hixon Writing Center. I participate, when I can, as a volunteer mentor in activities such as FIRST Robotics and the Science Olympiad, which are great fun overall, but give me an opportunity to hone my outreach and instruction skills as well.
SK: You are a member of the Society of Women Engineers (SWE), ACS Division of Chemical Information, and the Chemistry Division of the Special libraries Association. I hear you have joined the Royal Society of Chemistry recently. Please tell us why you became involved in these organizations, how your involvement evolved over time, and what you find the most rewarding about your memberships?
DW: I was the Vice-President of MIT SWE for two years during my undergraduate years, and that group was a great support. I fell away from it in graduate school, but when I got to UF, I thought it would be a natural group to reach out to about library resources. After talking with some of the students at a UF SWE meeting, they asked me to be their Faculty Advisor (librarians at UF are tenure-track faculty), and I happily agreed. I was their advisor from late 2010 until I left UF in 2013, and to this day I still miss them very, very much. I consider that one of the most rewarding experiences I’ve ever had, at UF or anywhere else. Although it seems like a tired refrain these days, it is very important to support women, and all underrepresented groups, in STEM. When you are trying to do something, it’s important to have a role model that looks like you, and understands where you are coming from. Some people may disagree with that, but there’s a chance my graduate career may have turned out quite differently if I’d been in a more diverse and supportive environment.
With regards to CINF, the most important professional aspects to me are the ability to network with professionals in my area, and the opportunities to develop skills that I would not ordinarily be able to acquire in my day-to-day work. As I was a new librarian with no library degree or background of working in libraries, CINF colleagues were vital to helping me learn the ropes and understand the wild world of chemical information from the “back” side, so to speak. The Education Committee was a natural fit for me given the immense amount of instruction I was doing at UF. Being able to talk to others about education, as well as contribute to larger projects, has been wonderful. With regards to becoming Membership Chair, this position requires a lot of organization and outreach, things that are a part of my job at Caltech, but the overall coordination is something I wouldn’t normally have the opportunity to do. I’m excited to work with the rest of the CINF leadership and hopefully come up with new ideas and institute some lasting changes!
My involvement in SLA only started in 2013 as that was when I finally had the resources (both time and financial) to participate. Although CINF and SLA Chemistry (DCHE) do overlap in membership somewhat, they are diverse enough groups that I find both memberships rewarding. Whereas CINF focuses more on the chemistry aspect, I find that SLA focuses a little more on the librarianship aspect. This is a direct result of their organizational structures; CINF is a library group in a chemistry organization, DCHE is a chemistry group in a library organization. Again, having no traditional library background, SLA has been a great resource for me in terms of learning about the library profession in general.
In the fall of 2014 I was accepted as a Member of the Royal Society of Chemistry, and I am much honored to be a part of that organization. I am just getting into the community and exploring everything it has to offer. I am most excited for the opportunity for more international networking!
SK: Last year’s CINF membership report (http://bulletin.acscinf.org/node/677) indicated a dramatic growth in the number of members: 39.1% between 2013 and 2014. The total of 1316 included 370 new members, all in the “student member” categories. (The students are now granted “free” membership in CINF. The $3 membership fee was eliminated by the Division in 2014). Another interesting fact was observed in the shift of cross-divisional memberships with the significant increase from the Industrial and Engineering Chemistry Division (I&EC), Catalysis Science & Technology Division (CATL), and Cellulose and Renewable Materials Division (CELL) overshadowing the traditional cross-divisional overlap with COMP, MEDI, and ORGN. Could you comment on the recent trends?
DW: Since becoming Chair just this past January, I’m in the process of reviewing membership policies and data for the past few years, as I have time and ability to access it. CINF, to me, is one of those divisions that appears more specialized than it is. I spoke with many people in Denver about this, and one sentiment was that everyone in ACS uses chemical information in one form or another, so everyone should be a member of CINF. The same could be true of divisions like PROF, CHAS (for any experimentalist), and so on. Membership is something that is on almost everyone’s mind in ACS these days, and many divisions face the same challenges. Reaching out to students and other Divisions is something we’ll certainly be exploring.
SK: Donna, I would like to compliment you on new “Member Profile” initiative introduced in the fall 2014 issue of Chemical Information Bulletin. Also, kudos to Erja Kajosalo and Susanna Redalje for joining the Membership Committee this year. With this enthusiastic crew you must be considering a new exciting campaign for the Division. Could you share some of the priorities?
DW: Thanks! I must give due credit for the “Member Profile” to our Past Division Chair, Judith Currano, with whom I corresponded closely prior to becoming Membership Chair. The idea of a profile came out of her desire to get us to know one another, and see the diversity (both in people and professions) in our wonderful Division. Members should feel comfortable reaching out and networking: that’s what brought me to CINF! If you see someone who does something you’re interested in, or someone you want to collaborate with, or someone who might have expertise to help you with a problem, contact them! We hope that the profiles will encourage members to do that. Erja and Susanne have been great colleagues to work with, and although the past several months have been busy in terms of time available to work on things, we do have a few ideas in the works. We will be conducting a brief survey of the membership in conjunction with this year’s divisional elections, happening later this summer. We hope this will give us a sense of what people need. I did do some observation of other Divisions and their activities in Denver, and we have some more information to gather and compare. We have a few ideas that we are working on, but these aren’t really in a presentable form yet. Watch for more information coming later this summer!
SK: With the transition of all CINF Division’s publications from print to electronic version and from “member only” to “free access for all” how would you advocate for the “value added” of the CINF membership? Do you think that a lack of the “member only” benefits is an obstacle for recruitment and retention? Should CINF consider approaching some of its sponsors (publishers) in order to enable “member only” access to one or two chemical information sources? Are there any other channels for new membership benefits?
DW: I had several conversations with members of other Divisions in Denver and I can say that this is something with which many Divisions are struggling. There are actually some things for which CINF membership is obligatory, such as organizing a CINF symposium at an ACS meeting or holding an Executive Committee position. The idea of access to information sources is something I’ve heard as well, and is something that the RSC provides for its members. It would definitely be worth exploring if it makes sense for CINF members. There are a few others things the Membership Committee is researching: stay tuned!
SK: Let me conclude on a personal note. Please tell us something about yourself. What brings you great pleasure beyond your professional life at Caltech and CINF? Do you get some spare vacation time for sightseeing while at conferences? Are there any favorite places you like visiting? What hobbies do you have?
DW: When I travel for work I do try to take extra time to visit with friends in the area. I was fortunate to stay with good friends during the last trip in Colorado, and also while I was in Washington, DC immediately prior to Denver for the Librarian’s Guide to NCBI (National Center for Biotechnology Information) class. I don’t actually stay in hotels very often since I have friends all over the country with spare beds and warm hearts. My boyfriend and I love exploring Los Angeles: it’s unlike anywhere else we’ve ever lived! We live within walking distance of the famous Huntington Gardens, and probably should go there more often than we do. I love plants and have a small succulent and herb garden on our porch. We go out to eat fairly regularly and there are so many restaurants to try here. As someone with celiac disease and a few other food restrictions, it’s important to me to find tasty healthy food. I love going out to places that understand that, and I get inspired to try to recreate good things at home. I cook and bake gluten-free treats pretty regularly.
I’m a die-hard New York Mets fan and try to catch a game whenever I am back in New York City visiting my family. I’m also pretty obsessed with Doctor Who, and spend lots of time watching and reading it, usually in close proximity to our cat, Bowie, with whom I am equally obsessed. When all that isn’t going on, I try to read books or cross-stitch (mostly on cross-country plane flights).
SK: Donna, thank you so much for your time and the privilege of introducing you as the new CINF Membership Chair to the readers of this Bulletin. Best wishes for your success!
The CINF Careers Committee members (Robert Buntrock, Sue Cardinal (Co-Chair), Kiyomi Deards, Mary Frances Lembo, Pamela Scott (Co-Chair) and Kiem Ta) continue to work virtually: meeting via teleconference, and communicating via email.
For the Boston meeting, the Careers Committee, together with CINF Chair, Rachelle Bienstock, are busy planning the “Alternative Careers in Cheminformatics Panel Discussion & Brunch” sponsored by CINF, the Division of Chemical Education (CHED), and the ACS Education Offices for Graduate Students & Postdoctoral Scholars, and for Undergraduate Programs.
Abstract: A science degree doesn’t necessarily mean a life in the lab. There is a multitude of career paths that range from industry to intellectual property. At this panel discussion, you’ll meet professionals who hold alternative careers in cheminformatics and related fields. Explore their career paths and the unique options that are available for graduates and those seeking higher education.
Sue Cardinal, Co-Chair, CINF Careers Committee
The CINF Education Committee met on Saturday, March 21, 2015, from 1-3 pm in Denver, CO.
Attendees: Grace Baysinger (Chair); Chuck Huber, Ye Li (Consultant), Adrienne Kozlowski (Consultant), Teri Vogel, and Donna Wrublewski (Consultant).
Absent: Christina Keil (Consultant), Marion Peters (Consultant), and Martin Walker.
Committee Membership: Martin Walker is a new member of the Education Committee. Christina Keil, Adrienne Kozlowski, Ye Li, Marion Peters, and Donna Wrublewski are interested in remaining on the committee in 2015 as consultants. Efforts are underway to recruit 2-3 more members.
Symposium: A full day symposium called “Chemical Information Skills: The Essential Toolkit for Chemical Research” has been jointly organized by CINF and the CSA Trust for the ACS Fall National Meeting in Boston. Dr. Jonathan Goodman and Grace Baysinger are co-organizers for this session. Sixteen speakers will give 20-minute presentations. CHED, COMP, PROF, and YCC have also agreed to be nominal sponsors for this symposium.
Chemical Information Sources Wikibook: The Education Committee has assumed responsibility for managing the Chemical Information Sources Wikibook. Chuck Huber has agreed to serve as Editor-in-Chief for three years. Martin Walker has agreed to serve as Technical Editor. (See the next article).
Information Skills for Successful Graduate Students: The Committee needs to finish drafting this document and post for comments by librarians and instructors. Efforts are underway by ACS to create an Individual Development Plan (IDP) for the Chemical Sciences. Ideally, information skills would be incorporated into this document or be an appendix to it. Because the ACS Presidential Commission on Graduate Education in Chemistry Report (PDF) has recommended and NIH-grant funded research now requires graduate students and postdocs to have IDPs. Aligning with these efforts provides an opportunity for faster adoption than might be possible with a stand-alone document. For more details about information needs, please also see the 2013 ACS Graduate Student Survey (PDF). (For your information, Stanford is now requiring all postdocs to have an IDP. Stanford Biosciences has 3 IDPs for grad students and postdocs: 1st year, 2nd year, 3rd-5th year. The 1st IDP year focuses on mentoring, the 2nd year one on skill-building, and the one for years 3-5 on skill-building and career development.)
CPT Guidelines for Undergraduates in Chemistry: Undergraduate Professional Education in Chemistry: 2015 Guidelines and Evaluation Procedures for Bachelor's Degree Programs (PDF) was approved by the ACS Committee on Professional Training. The section on information skills has changed so the ACS CINF/SLA Chemistry Division document called Information Competencies for Undergraduates will need to be updated. For a list of key resources, please see CINF’s Chemical Information Literacy page.
Training Calendar: Efforts will be initiated to create a calendar that contains webinars and other presentations aimed at helping users gain expertise in using chemical information resources. Information providers will be asked to help support this effort.
Contact us: To facilitate communication with the CINF Education Committee, a listserv was set up.
Grace Baysinger, Chair, CINF Education Committee
Originally compiled by Dr. Gary Wiggins, Indiana University, Chemical Information Sources was published as a book in 1991. Gary released it as a wikibook in 2007. Chemical Information Sources continued as a collaborative effort by chemistry librarians, mostly from the Association of Research Libraries (ARL) under Ben Wagner’s (University at Buffalo) leadership from 2011-2014. Many thanks to Ben for all his leadership and efforts during this period, and also to all the authors who helped maintain its content.
In fall 2014, to provide a long-term sustainable plan for maintaining the content, the CINF Division's Education Committee agreed to “adopt” three wikibooks that had been created by Gary Wiggins:
Initial efforts by the CINF Education Committee will focus on the first two wikibooks.
Editor-in Chief: We are pleased to announce that the ACS CINF Education Committee formally approved appointing Chuck Huber for a 3-year term as Editor-in-Chief for the Chemical Information Sources Wikibook during the ACS Spring Meeting in Denver (March 21, 2015).
Technical Editor: Effective January 2015, Dr. Martin Walker agreed to serve as Technical Editor for the Chemical Information Sources Wikibook. In anticipation of forthcoming changes, Martin created an archived version on March 7, 2015. For example, we hope to modernize the navigation and make it mobile-friendly. We also plan to use metadata templates for commonly cited sources in order to maintain the URL for a resource in one location. We also plan to merge the selected internet resources with Chemical Information Sources Wikibook content covering that same topic.
Authors: As part of these efforts, the authors who are responsible for editing chapters will be reviewed. If you have edited a chapter previously and wish to continue doing so, please contact Chuck Huber. If you are interested in being a new editor, please indicate which chapter in your message to Chuck. If you have suggestions about new chapters that might be added, please also contact Chuck. His email address is firstname.lastname@example.org.
Because editorial efforts and authorship of wikibook content is only available in the “view history” tab, to recognize the work more formally and to give credit to author’s efforts, we plan to create a table of contents on CINF’s Chemical Information Literacy page that will include the names of chapter authors.
To help keep the Chemical Information Sources Wikibook useful, the content must be updated regularly. The ACS CINF Education Committee is honored to support this key resource and to provide a long-term sustainable path for maintaining it. We thank everyone who has supported it to date and look forward to working with authors and readers in the future!
Grace Baysinger, Chair, CINF Education Committee
The Council of the American Chemical Society met in Denver, CO on Wednesday, March 25, 2015 from 8:00am until approximately 11:30am in the Centennial Ballroom D-H of the Hyatt Regency Denver at Colorado Convention Center Hotel. It opened with a resolution in memory of former ACS Secretary Rodney N. Hader and other deceased Councilors followed by a moment of silence; a vote to accept the minutes of the Council meeting held on August 13, 2014; and approval of interim action by the Council Policy Committee to elect Alan Ehrlich as its Vice Chair. The highlights of the meeting are as follows:
Nominations and Elections
President-Elect: The Committee on Nominations & Elections (N&E) had identified four nominees for the office of 2016 ACS President-Elect: G. Bryan Balazs, Allison A. Campbell, David J. Lohse, and Christopher J. Welch. The four nominees answered questions at the Town Hall meeting that was held on Sunday, March 22nd. Council voted to select G. Bryan Balazs and Allison A. Campbell as the final two candidates whose names will appear on the fall ballot along with any candidates selected via petitions.
Directors: The Committee on Nominations and Elections announced the results of the election to select candidates from the list of nominees to serve as Directors from District I and District V on the Board of Directors for the term 2016-2018. By internet ballot, the Councilors from these districts selected Thomas R. Gilbert and Laura E. Pence as District I candidates; and John E. Adams and Kenneth V. Fivizzani as District V candidates. Ballots will be distributed on October 2, 2015 to all ACS members in District I and District V for election of a director from each District.
The Committee on Nominations and Elections also announced the selection of the following candidates for Director-at-Large for a 2016-2018 term: Willem R. Leenstra, Ingrid Montes, Mary Jo Ondrechen, and Thomas W. Smith. The election of two Directors-at-Large will be conducted in the fall. Ballots will be mailed to all councilors on October 2, 2015.
Continuation of Committees
Having completed their five-year reviews, the Committee on Committees obtained Council approval for the continuation of the Committee on Ethics and the Committee on Science.
ACS Dues for 2016
Council voted to approve the recommendation from the Committee on Budget and Finance with regard to the 2016 membership dues (an increase of $4.00, from $158 to $162). The increases to ACS dues are based upon an escalator defined in the ACS Bylaws (Bylaw XIII, Section 3,a). The dues are calculated by multiplying the base (current) rate “by a factor which is the ratio of the revised Consumer Price Index for Urban Wage Earners and Clerical Workers (Service Category) for the second year previous to the dues year to the value of the index for the third year previous to the dues year, as published by the United States Department of Labor, with the fractional dollar amounts rounded to the nearest whole dollar.”
Base rate 2015: $158.00
Change in the Consumer Price Index, Urban Wage Earners, Services Category:
December 2014 CPI-W (Services): $281.800
December 2013 CPI-W Services: 274.948
Change in CPI-W Index: 2.49%
2016 Dues, fully escalated: $158.00 x 1.0249 = $161.94
2016 Dues, Rounded: $162.00
National Meeting Long-Range Financial Plan
There was a discussion on an action being taken by the ACS Board with regard to National Meetings. It was noted that seven out of the 10 most recent national meetings have lost money. The technical programs have been losing money and while the exhibition is still profitable (with a return of 30%), the revenues from the exhibits have been declining. The Board wants to de-couple the technical programs from the exhibits in an effort to stop the bleeding. Many councilors said that this did not make any sense since the vast majority of those who go to the exhibit came to the national meeting primarily to attend the technical programs.
Following a discussion on the revenue supporting national meetings, the ACS Council respectfully requested that a vote be taken on a motion put forth by Frank Blum that the Board of Directors delay adding a new technical meeting fee to the meeting registration fee until the Board presents an analysis (preferably at the Boston National Meeting) of the projected break-even fee, including and excluding the net revenue from the National Meeting Exposition. Note that in addition there will be the implementation of a fee to obtain a printed program ($10 for a program picked up at the meeting by a pre-registrant; $20 for a program purchased at the meeting). Council voted 67% in favor of the motion. Questions raised by councilors during the discussion were whether or not there should be an exposition at future meetings and whether or not portions of the national meetings should be available for virtual attendance (for a fee).
Petitions for Vote
Petition to Charter two new International Chemical Sciences Chapters
Council voted to accept a legal application for the formation of the India International Chemical Sciences Chapter. This Chapter will consist of the territory of India which is not part of any other Local section or Chapter of the Society. The application was initiated and signed by ACS members in good standing of the Society who reside in the territory and it met all of the requirements of Bylaw IX and includes a statement that the applicants are familiar with and will abide by all governing documents of the Society, including Bylaw IX Section 2(c), which states that the Chapter and is officers, as representatives of the Chapter, shall not engage in political activity, shall avoid any activities that may adversely affect the interests and/or public and professional images of the Society, and shall ensure that all activities of the Chapter shall be open to all members of the Society. The application included a proposed budget for the Chapter’s operations which includes no funding from the Society). The petition had been reviewed by the ACS Joint-Board Committee on International Activities (IAC). Council’s approval is contingent on the approval of the ACS Board of Directors, after which (if the directors approve) the Chapter can begin operation.
In addition, Council voted to accept a legal application for the formation of the Taiwan International Chemical Sciences Chapter. This Chapter will consist of the territory of Taiwan which is not part of any other Local Section or Chapter of the Society. The application was initiated and signed by ACS members in good standing of the Society who reside in the Territory. It met all of the requirements of Bylaw IX and included a statement that the applicants are familiar with and will abide by all governing documents of the Society, including Bylaw IX Section 2(c), which states that the Chapter and is officers, as representatives of the Chapter, shall not engage in political activity, shall avoid any activities that may adversely affect the interests and/or public and professional images of the Society, and shall assure that all activities of the Chapter shall be open to all members of the Society. The application included a proposed budget for the Chapter’s operations which includes no funding from the Society). The petition was reviewed by the ACS Joint-Board Committee on International Activities (IAC). Council approval is contingent on the approval of the ACS Board of Directors, after which (if the directors approve) the Chapter can begin operation.
Petitions for Consideration
The following petitions were included in the Council Agenda Book for consideration only and will be voted upon at the Council meeting in Boston later this year
Petition on Member Expulsion
The petitioners believe that the current Bylaws (Bylaw 1, Section 5) on removal of members is too cumbersome and that a procedure to be developed by the Committee on Membership Affairs would be preferable. Currently there are several steps each of which involves creation or use of an additional body to consider the charges. The petitioners believe that “the intent of the Constitution (Article IV, Sec. 3) and the current Bylaw can be met, and due process maintained for the charged member, by using a procedure modeled after those currently recommended by the Committee on Constitution and Bylaws (C&B) for the removal of officers for neglect of duties.” The petitioners further believe that the intent of the Bylaws can be met by amending the Bylaw and delegating authority to the Council Committee on Membership Affairs to promulgate and amend such procedures as are necessary to implement this amendment separately from the Bylaws. Reference to the “Chemical Professional’s Code of Conduct” could provide a framework for determining “conduct injurious to the Society.” Petitioners have developed an example of the type of detailed procedures that could be adapted by the Council Committee on Membership Affairs and the Council Policy Committee and suggest that if approved the procedures be published as part of the ACS Governing Documents.
The Committee on Constitution and Bylaws (C&B) has said that it is unclear if the purpose of this proposed Bylaw amendment will make the removal procedure any less cumbersome, but it does appear that if approved, this amendment will streamline the Bylaws. C&B finds that the petition is legal and not inconsistent with the Constitution of the Society, but has requested slight modification in the wording. The financial implication of the petition is being assessed.
Petition on Preferential Voting
The petitioners propose changes to the ACS Bylaws to provide for the use of preferential balloting in elections for nominees and candidates, where necessary, to achieve a majority of votes to win an election. The petition moves from the Bylaws details on preferential voting in the elections for President-Elect and Director-at-Large to procedures developed by the Committee on Nominations and Elections (N&E), and adds preferential voting for District Director, again with detailed procedures being developed by N&E. All such procedures developed by N&E are to be approved by Council.
C&B finds that the petition is legal and not inconsistent with the Constitution of the Society, but has requested slight modification in the wording. The financial implication of the petition is being assessed.
Reports of Committees (Highlights)
Council Policy (CPC)
As required by the Society’s Bylaws, CPC has set the divisors which will be used to determine how many councilors each local section and division is entitled to for 2016-2019. Official notification will be sent to local sections and divisions within two weeks of the ACS Council Meeting, well in advance of the May 1 deadline required by the Bylaws, in order to accommodate the units’ conduct of their elections in 2015. CPC’s Long Range Planning Subcommittee is forming a task force to consider whether changes are in order for the calculations and policies, and to implement any recommendations in time for the 2020 election cycle. In its continuing efforts to assist the Society in finding ways to reduce expenses, CPC is considering alternatives to reduce the printing and mailing costs of the Council Agenda. CPC will be conducting surveys to evaluate potential strategies.
All Councilors, including new Councilors, were reminded to complete their online committee preference form for 2015, during the period March 30 - June 5, 2015. Non-Councilors can request a copy of the form from ConC.
Budget and Finance (B&F)
In 2014, ACS generated a net from operations of $17.9 million, which was $4.2 million favorable to budget. Total revenues were $499.0 million, $0.7 million or 0.1 percent higher than budget. Expenses ended the year at $481.1 million, $3.5 million favorable to the budget. This variance was largely attributable to a continued emphasis on expense management across the Society.
Despite favorable operating results, the Society’s financial position weakened in 2014, with unrestricted net assets declining $62.3 million, from $207 million to $144.7 million at year-end.
Additional information can be found at www.acs.org. At the bottom of the page, click “About ACS” and then “ACS Financial Information.” There you will find several years of the Society’s audited financial statements and IRS 990 filings.
SOCED reported that more than 1,900 individuals have joined the American Association of Chemistry Teachers (AACT) which launched last year, 88 percent of whom are K-12 teachers of chemistry. The Dow Chemical Company was announced as the Sole Founding Partner of AACT with a gift of $1 million.
ComSci has collaborated with several ACS committees to develop five public policy statements which were approved by the Board in December 2014. More recently ComSci led the development of a new draft ACS policy statement on hydraulic fracturing, which will be considered by the Board. Current collaborations include revising ACS policy statements on energy, climate change and forensic science.
Committee on Meetings and Expositions (M&E)
M&E recommends that the early member registration fee for 2016 national meetings be $415, per the National Meeting Long-Range Financial Plan. As part of the continuing ACS sustainability effort and to encourage the use of the ACS mobile app and online program, M&E has decided to discontinue free distribution of the hard copy program book starting in 2016. Those who pre-register for the meeting may purchase a copy of the program book for $10 (pick up on site), and copies will be available at the meeting for $20. The PDF version of the national meeting program will be more prominently displayed on the ACS website for those who would like to print portions for themselves.
M&E reported on the attendance at the Denver meeting as of Tuesday evening, March 24, 2015:
Expo only 360
Spring National Meeting attendance since 2004 is as follows:
2004: Anaheim, CA: 14,141
2005: San Diego, CA: 15,385
2006: Atlanta, GA: 12,546
2007: Chicago. IL: 14,520
2008: New Orleans, LA: 13,454
2009: Salt Lake City, UT: 10,668
2010: San Francisco, CA: 18,067
2011: Anaheim, CA: 14,047
2012: San Diego, CA: 16,758
2013: New Orleans, LA: 15,473
2014: Dallas, TX: 13,498
2015: Denver, CO: 13,940 (as of Tuesday evening, March 24th)
The last National ACS Meeting in Denver was held in the fall of 2011 and attendance at that meeting totaled 10,453. San Francisco has had the highest attendance for ACS National Meetings, at least since 1997 (1997: 18,042; 2010: 18,067; and 2000: 18,336).
Committee on Divisional Activities (DAC)
DAC voted to fund 10 Innovative Project Grants (IPG) totaling $54,000. The committee will consider another set of IPG proposals during the Boston National Meeting in August, 2015; the deadline for that round of submissions in July 1, 2015. National meeting attendees were recently surveyed for their views on the Society’s policy governing the use of devices to capture and/or disseminate content delivered at our meetings. While expressing support for the policy, the respondents also expressed interest in amending the current policy to permit presenters, at their discretion, to authorize audience members to capture and disseminate content.
Committee on Local Section Activities (LSAC)
LSAC awarded 15 Innovative Project Grants for a total of $38,389, and is continuing to offer a mini-grant to local sections that attended the 2015 Leadership Institute to partner with neighboring sections to host an activity that would bring value to all members in a specific region. The committee is also planning to fund 16 grants totaling $4000 for the Bridging the Gap: Teachers of Chemistry K-12 Nano-Grants. More information about all LSAC grants, and those of other committees, is available at www.acs.org/getinvolved. It was noted that several Local Sections were celebrating major anniversaries this year:
50th: Southern Illinois
75th: Western Maryland
100th: Ames, Virginia
Committee on Membership Affairs (MAC)
MAC approved a recommendation from staff to ask individuals who have been receiving the 50 percent Graduate Student Discount for four years or more if they are still graduate students so they can receive the correct dues renewal. The current process does not provide an opportunity for graduate students to change their status after graduation except by contacting ACS Member Services. MAC has endorsed President Diane Schmidt’s campaign to invite faculty from PhD granting U.S. institutions to give ACS membership as an award to outstanding students in chemistry. Schmidt will match each gift by paying a student’s membership from her Presidential funds. At the end of 2014, ACS had 158,401 members, a decline of 1.7% from 2013 despite the addition of 24,000 new members.
Committee on Economic and Professional Affairs (CEPA)
CEPA reported the 2014 New Graduate Survey Results which show the unemployment rate for new graduate chemists has dropped from 14.9 percent in the 2013 survey to 12.4 percent as of 2014. The drop is principally due to more new bachelor’s degree chemists finding employment. ACS members experienced three successive years of lowered unemployment, which could hint at a positive outlook for chemists in coming years. While unemployment is down, salaries have been overall stagnant. The ACS Career Fair had 715 seekers, 27 employers, 85 positions, and 10 booths. The Virtual Career Fair had 918 seekers, 6 employers, and 38 positions. Additionally, 368 resume reviews, 218 mock interviews, and 23 Career Pathway workshops were conducted during the meeting.
Committee on Constitution and Bylaws (C&B)
C&B certified 23 bylaws in 2014, the second largest number certified in any year. Additionally, the committee has reviewed bylaws for 10 Local Sections and 5 Divisions since fall 2014. Certified bylaws and a status report are posted on www.acs.org/bulletin5.
New petitions to amend the Constitution or Bylaws must be received by the Executive Director no later than April 29 to be included in the Council Agenda for consideration at the fall meeting in Boston. Contact C&B with any questions or requests for information at email@example.com.
Women Chemists (WCC)
WCC celebrated 10 early-to-mid-career women chemists as recipients of the Fourth Annual WCC Rising Star Awards, and eight WCC/Eli Lilly Travel Grant awardees. WCC is also collaborating with Merck to develop a new Research Award that will fund eight women graduate students to present their research at the fall national meeting in Boston. Members of WCC have been involved as contributing authors and editors for the second more diverse and inclusive edition of “Mom, the Chemistry Professor” being published by Springer.
Professional Training (CPT)
At this meeting, CPT reviewed 39 periodic reports from currently approved programs and held conferences with two departments beginning the process of applying for ACS approval. CPT also reviewed four site visit reports and approved three new programs. There are currently 681 colleges and universities offering ACS-approved bachelor’s degree programs in chemistry. The new 2015 ACS Guidelines for Bachelor’s Degree Programs were approved at CPT’s winter meeting and recently published on the ACS website.
International Activities (IAC)
At this meeting, the committee received, reviewed, and approved annual reports from ACS International Chemical Sciences Chapters in Hong Kong, Hungary, Malaysia, Romania, Saudi Arabia, and Shanghai. Additionally, the committee reviewed and approved new chapter applications initiated by members in Brazil, Nigeria, Peru, and the United Arab Emirates.
Environmental Improvement (CEI)
At this meeting CEI awarded Local Section Sustainability Grants to three Local Sections: Cornell, Kalamazoo, and Midland. The committee has established working relationships with several technical divisions. The committee cosponsored with Division of Chemical Education the symposium featuring the winners of the ACS-CEI Award for Incorporation of Sustainability into Chemical Education. CEI and the Division of Environmental Chemistry have jointly established a project to provide grant support for programming around climate change at regional meetings. CEI continues to review existing ACS policy statements, and at this meeting approved recommendations to the Board to establish new public policy statements on Hydraulic Fracturing and on Water Treatment and Conservation.
Chemistry and Public Affairs (CCPA)
The committee highlighted the power of ACS member engagement in government affairs by relating the bipartisan effort, despite partisan roadblocks, to secure a resolution for National Chemistry Week in the United States Senate by Senator Chris Coons, a Democrat from Delaware, and Republican Senator Pat Toomey of Pennsylvania. The extra effort invested by ACS members in Pennsylvania to ensure that the resolution had bipartisan sponsorship helps to underscore that science is an issue where both parties can come together.
Actions of the Board of Directors
The Board’s Committees
The Board of Directors received and discussed reports from its Committees on Grants and Awards (G&A), Professional and Member Relations (P&MR), Executive Compensation, and Corporation Associates; the Society Committee on Education (SOCED); and the Joint Board-Council Committee on Publications.
On the recommendation of the Committee on Grants and Awards and of the Committee on Science, the Board voted to approve a Society nominee for the National Medal of Science.
On the recommendation of the Committee on Professional and Member Relations, the Board voted to provide nominal sponsorship, without financial commitment, for the “Frontiers of Science Research and Education in the Middle East: A Bridge to Peace” (Malta VII) to be held in Rabat, Morocco, November, 2015.
The Board received an extensive briefing and approved several recommendations from its Committee on Executive Compensation. The compensation of the Society’s executive staff receives regular review from the Board.
On the recommendation of the Society Committee on Education, the Board voted to approve a procedure for the establishment of the inaugural Governing Board for the American Association of Chemistry Teachers (AACT).
On the recommendation of the Joint Board-Council Committee on Publications, the Board voted to approve the reappointment of an Editor-in-Chief for an ACS journal.
The Executive Director/Chief Executive Officer’s Report
Thomas M. Connelly, Jr., the new Executive Director/CEO of the Society, offered a review of his initial month in the position (he began on February 17, 2015), and his direct reports updated the Board on the activities of Chemical Abstracts Service (CAS), the ACS Publications Division, the Society’s Treasurer, and the Society’s General Counsel.
Other Society Business
The Board heard reports from the ACS Presidential Succession on their current and planned activities for 2015. As part of its ongoing commitment to consider the most important strategic issues facing the Society, the Board held a discussion on improving governance agility.
The Board passed two resolutions, one in memory of former ACS Secretary Rodney N. Hader, who died in January 2015, and another for the U.S. Air Force Academy for 31 years of continuous support of the U.S. National Chemistry Olympiad.
The Board’s Open Session
The Board held a well-attended open session which featured Bibiana Campos Seijo, Editor-in-Chief, C&EN. Dr. Campos Seijo’s topic was “Getting Bang for Your Buck in Science Communications.” Prior to the presentation, members of the presidential succession and the new Executive Director and CEO offered brief reports on their activities. The officers provided more extensive reports on their activities and future plans as part of their reports to the Council.
The ACS Council Meeting closed with a resolution in gratitude for the officers and members of the Colorado Local Section, host Section for the 249th National Meeting; the divisional program chairs and symposium organizers; and ACS staff.
Andrea Twiss-Brooks and Bonnie Lawlor, CINF Councilors
Image credit: http://www.acs.org/content/acs/en/meetings.html
Registration and Accommodations for the 250th ACS National Meeting & Exposition in Boston, MA will open mid-May, 2015
Looking back at the history of the ACS national meetings:
The 1st national meeting took place in Newport, RI, August 6-7,1890
Registration: 43. Society Membership: 238
Boston and Cambridge, MA, hosted the 10th national meeting, December 27-28,1894
Registration: 84. Society Membership: 722
Skolnik, H.; Reese, K. A Century of chemistry: the role of chemists and the American Chemical Society; ACS: Washington, DC, 1976, pp 454-456.
The Joint Board-Council Committee on Chemical Abstracts Service (also known as CCAS) met twice in 2014 and met again at the Spring National Meeting in Denver. The committee consists of members from academia, industry, and government, and continues to fulfill its charter by serving as a channel for the flow of information among CAS management, ACS members, and users of CAS products and services. Committee members provide important feedback, suggestions, and questions regarding CAS products and services.
At both 2014 meetings, CAS management provided the committee with an overview of financial performance as well as product and service news. At the fall meeting in San Francisco, committee members learned that the CAS databases continue to grow at record pace: CAS exceeded 400 million cited references and by year-end more than 1.5 million indexed records were forecasted to be added to the CA/CAplus family of databases. As of March 2015, CAplus contains over 436 million cited references and more than 41 million chemistry and chemistry-related research records.
SciFinder continues to evolve with new initiatives providing workflow advancements and increased global availability. CAS and PerkinElmer collaborated to provide a new research solution, pairing SciFinder, the choice for chemistry research, with ChemDraw software, the drawing tool of choice for chemists. This collaboration allows users to draw a structure using the ChemBioDraw Ultra 14 offering, and then initiate a SciFinder session to search the structure. Researchers can now save considerable time when using both products and this feature has been overwhelmingly popular.
Committee members enjoyed unique reports during the 2014 executive sessions covering specific areas of CAS’s services. At the fall meeting, the group explored initiatives for CAS to introduce new content and leverage new uses of existing content. Exciting new concepts were shared with members, eliciting their feedback and suggestions. Committee members were pleased to learn about NCI Global, a new service released in early 2015, which provides modern web access to regulatory information, with weekly email alerts to track substances of interest and functionality to export results for further post-processing.
The SciFinder Future Leaders in Chemistry program celebrated its fifth year in 2014 with 18 students selected from nearly 400 applicants participating from around the world. This program provides students and post doctorates with the exclusive opportunity to share their research experience with CAS scientists and each other, and to take part in the Fall ACS National Meeting. To date, the program has hosted more than 85 students and post doctorates from 50 countries.
I am pleased to report that the Committee on Chemical Abstracts Service continues to fulfill its responsibilities in a purposeful manner. We look forward to hearing from ACS members and all CAS users through the ACS Member Network. If you were unable to stop by the CAS booth at the Colorado Convention Center, I encourage you to visit the CAS website (http://www.cas.org/) to learn more about the numerous exciting initiatives underway at CAS.
Grace Baysinger, Chair, Joint Board-Council Committee on CAS
ACS Publications manages the scholarly publishing program of the world’s largest scientific society. More than 41,000 articles authored by research teams globally are selected annually for publication within the 47 peer-reviewed journals from ACS Publications. Noted for their high quality, rapid time to publication, high immediacy and impact, as well as prevalent citation in future research, ACS journals are available in online, mobile and print formats worldwide. ACS Publications also publishes Chemical & Engineering News, the Society’s flagship news periodical covering the global chemical enterprise and related sciences. The highlights of the 2014 accomplishments are as follows.
ACS Publications advanced the Society’s mission through the publication of new peer-reviewed journals
The Publications Division completed the successful first full calendar year of publication of
In addition, the Division embarked upon the early editorial and marketing introduction of two new journals prior to their scheduled commercial availability in 2015: ACS Biomaterials Science & Engineering and ACS Infectious Diseases. These two new titles represent an expansion into potential new markets within materials science and biology/biomedicine, respectively. ACS continues to evolve and serve expanding markets covering a broader array of topics.
Key journals were strengthened through editorial succession
Six leading scientists were selected by separate Editor Search committees convened in accordance with the ACS Bylaws, confirmed by the Board of Directors and contracted by ACS Publications management, for editorial terms commencing with the 2015 publishing year:
Additionally, three inaugural editors were appointed to lead the Society’s newest journals, following recommendations of the Editor Search committees and approval by the Board of Directors:
ACS Publications again recognized for publishing excellence
In February of 2014, ACS Publications was honored with two prestigious PROSE Awards from the Association of American Publishers’ Professional and Scholarly Publishing Division
(The annual PROSE Awards celebrate the best in professional and scholarly publishing, including books, journals, and electronic content in over 40 categories, judged by peer publishers, librarians, and medical professionals.)
ACS journals continued to grow in published content and to improve in time-to-publication
Journal Production and Manufacturing Operations (JPMO) in Columbus published a total of 41,062 articles in issues across the ACS journals portfolio, for published output 5% greater than that achieved in 2013 (2013 output: 39,151 published articles). JPMO also accomplished a 20% improvement in the time to publication (from editorial acceptance to ASAP posting online) in 2014 vs. 2013; an average of 11.8 weeks in 2014 vs. 14.7 weeks in 2013.
ACS Publications expanded editorial capacity to support peer review
In collaboration with Editorial Development team members, Global Editorial & Author Services staff managed the Editor-in-Chief transitions for six existing ACS journals and on brought on board the Editors-in-Chief and editorial teams for three new journals. Global Editorial & Author Services also oversaw the addition of 75 new editors, including nine Editors-in-Chief, across the ACS journals portfolio, for a net increase of 49 new editors contracted during the year. These editor appointments are reflective of the global nature of the chemical research enterprise, with 36% of the new appointees residing outside North America. The addition of these editorial decision-making resources expands the Division’s capacity to oversee the peer review of the now more than 120,000 manuscript submissions received annually, reflecting growth of nearly 9% in author demand year over year.
Global Editorial and Author Services achieved operational efficiencies and expanded cost-containment initiatives across our global editorial operations
Global Editorial and Author Services began systematic deployment of ACS Managed Support: the provision of expert, cost-efficient, scalable administrative support of peer review. With the participation of an ACS Managed Support taskforce composed of a representative subset of ACS Editors, a transition plan to move existing Associate Editors with locally-based, university-employed editorial assistants to ACS Managed Support vendor personnel was developed, communicated, and executed. During the course of 2014 ACS Managed Support grew to now support more than 200 editors located around the world. The transition to ACS Managed Support will continue for the next 3 years, bringing further cost and time efficiencies to the administration of peer review.
New and improved tools and services for authors were introduced
“ACS is Open” initiative successfully positioned the Society as an open access publisher
In January 2014, ACS Publications launched an ambitious four-pillar open access publishing strategy to position ACS as an open access publisher. This initiative was a cooperative effort between the ACS Publications Division and Washington IT.
Strategic development of award-winning ACS ChemWorx continued
In August of 2014, ACS Publications released ACS ChemWorx 2.0, a refined version of the software environment that focuses on the key value propositions for the software environment, namely targeted interactions with ACS Publications (galley proofs, article-level metrics, open access purchase options) and on reference management tools for authors and readers. A streamlined interface and prominent calls to action make it easier for users to navigate the software. The ACS ChemWorx user base has grown to > 66,000 unique users.
2014 Content Delivery Platform enhancements were implemented by ACS Publications’ Digital Strategy Team in collaboration with Washington IT
The ACS Journals web content platform stands alongside CAS databases and SciFinder as one of the Society’s most widely used digital assets: over 340,000 individuals have registered for an ACS ID in order to receive regular periodic content updates from ACS Publications. In 2014 more than half of ACS journals delivered in excess of 1 million article downloads. ACS Mobile, the award-winning alerting app available for both iOS and Android, also continues to grow in impact; with an installed base of over 70,000 users, the app generates approximately 150,000 abstract views per month, thus driving awareness and usage of research published in ACS journals.
Washington IT launched Active View HTML 5 viewer
This is an interactive full text HTML 5 format that enables researchers to attach highlights and notes to ACS journal articles of interest, explore referenced abstracts via Reference QuickView (powered by CAS SciFinder), make and save annotations in their ACS ChemWorx library, share links with colleagues and lab group members, and sync their libraries across smartphone, tablet, and desktop environments. This updated version will work on tablets and mobile devices.
Welcomed a new Editor-in-Chief and instituted new advertising sales management
C&EN made important changes to both its editorial and advertising sales operations in 2014. On December 1, C&EN welcomed Dr. Bibiana Campos-Seijo as the magazine’s new Editor-in-Chief. Dr. Campos-Seijo previously served as Editor and Publisher of Chemistry World in the UK. She brings a wealth of editorial experience, a reputation for innovation in digital publishing, and a charisma that befits this highly visible position.
The C&EN Media Group developed new sources of revenue
The C&EN Media Group introduced several new revenue streams to expand its engagement with advertisers, including custom publishing and events, web symposia, and the publication of three advertising-supported topical supplements in print. The most exciting initiative was C&EN’s inaugural “virtual symposium” produced in partnership with BioConference Live on the topic of “Advances in Drug Discovery & Development.” This one-day symposium, which was held on September 24, featured 20 leading scientist speakers, attracted more than 7,300 individual registrations, and garnered financial support from eight key advertising sponsors.
2014 marked a year of editorial and marketing excellence for C&EN
Debra Davis, Staff Secretary, Joint Board-Council Committee on Publications
A recurrent theme in reports from this Council Committee on Nomenclature, Terminology and Symbols (NTS) dating back at least a decade, regards the pending and unquestioned need to redefine the kilogram and the mole. NTS began its active participation in this issue with two goals:
1) to understand what is being done; and
2) to understand what it means to the practice of chemistry.
The Conférence générale des poids et mesures (CGPM) is an inter-governmental conference of official delegates of member nations and the assigned supreme authority for all actions on weights and measures. At its 2011 meeting, the CGPM endorsed the concept of redefining all of the SI base units on physical constants deemed “invariants of nature,” a concept they had begun aggressively advocating for the kilogram since 2005. What immediately emerged as a corollary with NTS was a third goal 3) to influence establishment of valid, comprehensible, usable definitions, objectives that have been evaded by the international group. In regard to goal 3 a specification of the “Four Laws of Terminology” was introduced in NTS during the past year, modeled after the “Four Laws of Thermodynamics.” Particular significance is paralleled in the Zeroth Law of Thermodynamics, which defines the notion of temperature under certain conditions, and the Third Law of Thermodynamics which implies that one can only reach a temperature of zero Kelvin in an infinite number of steps.
The Laws of Terminology
Zeroth Law of Terminology
First Law of Terminology
Second Law of Terminology
Third Law of Terminology
(That Third Law is similar to the tongue-in-cheek definition of an “expert”: Experts are persons who know more and more about less and less until eventually they know everything about nothing.)
NTS has been tackling the intricate issue of the CGPM redefinitions owing to their opaqueness, inapplicability, and contradiction of the criteria for acceptable definitions of base quantities, criteria that justly recognize the need for easy understandability, realization everywhere, and invariance. (See Karol, P.J. Weighing the Kilogram. American Scientist, 2014, 102, 426-429; online at: http://www.americanscientist.org/issues/pub/weighing-the-kilogram, where it was demonstrated that
the proposed definition of the kilogram will actually involve a weight, rather than a mass, and as such is not “invariant”).
Note that the impact on quantitative chemistry will be negligible, but understanding what is being done, particularly from the point of education, has acutely retrogressed. More importantly, the sponsoring institutions which include the International Bureau of Weights and Measures and the National Institutes of Standards and Technology, whose proficiency is in making measurements and evaluating standards, do not have either the expertise or uncompromised judgments on definitions. That should be in the hands of scientists, not metrologists.
The proposed redefinition of the kilogram, a breach of the CGPM’s own requirements and also now of the First and Third Laws of Terminology, would read as follows:
“The kilogram, kg, is the SI unit of mass; its magnitude is set by fixing the numerical value of the Planck constant to be equal to exactly 6.626 069 … X 10-34 when it is expressed in the unit s-1 m2 kg, which is equal to J s.”
The redefinition will force the classical, easily understood concept of mass into the quantum realm, the only physical quantity so encumbered. Minimal progress towards realizing (mise en pratique) the redefinition in relation to the Planck constant has been noted by the CGPM. Data do not yet appear to be sufficiently robust to move forward, a euphemism for unresolved lack of agreement among metrology labs using multimillion dollar watt balances that depend on the Earth’s gravitational constant, definitely not an invariant of nature. Continued effort on improving the data has been encouraged such that a resolution that would replace the current definition with the above revised CGPM definition could be adopted at the 26th meeting.
At the August 2014 ACS National Meeting in San Francisco, the symposium “Redefining the Mole and Kilogram – Impact on Chemistry” was sponsored by NTS, and co-sponsored by the Division of Analytical Chemistry and the International Activities Committee. Among the presentations was one by this author, “The new SI kilogram: misère en pratique” enumerating the fallacies of the CGPM definition.
An even shoddier example of poor definition is “amount of substance,” the SI base quantity representing the mole:
“Amount of substance is a quantity proportional to the number of specified elementary entities N in a sample. The proportionality constant is the same for all substances, and is the reciprocal of the Avogadro constant NA, so that amount of substance is defined by the equation n = N/NA. The entities may be atoms, molecules, ions, electrons, other particles or specified groups of particles.”
At the San Francisco symposium, NTS member Carmen Giunta presented data in his talk “Defining the mole and kilogram for chemistry education” documenting that chemists by and large simply do not use the so-called physical quantity term “amount of substance” for the mole. And likely never will.
The NTS is involved in a “David and Goliath” battle and encourages active participation by the troops.
Paul Karol, Former Chair, Council Committee on Nomenclature, Terminology and Symbols
The Division of Chemical Information put together a great set of social events for the spring meeting in Denver starting with the Welcoming Reception on Sunday. The reception was attended by over 120 members and guests. It was great to see everybody mingling and having a good time, helped along by a lovely selection of food and drinks. (It was less great when a table collapsed). The Division is grateful to the sponsors for this event: Bio-Rad, Springer/Journal of Cheminformatics, Journal of Chemical Information and Modeling, PerkinElmer, AAAS/Science, CRC Press, and Thieme Chemistry.
Monday’s event was the ever-popular Harry’s Party, sponsored exclusively by ACS Publications. They arranged a beautiful suite close to the conference center with an excellent assortment of healthy snacks and drinks. Approximately 75 members and friends attended this event. Thanks go out to Yung Murphy for welcoming all of us.
Tuesday featured the Division of Chemical Information Luncheon, exclusively sponsored by the Royal Society of Chemistry. This event sold out once again with capacity at 65. A great lunch was provided and was accompanied by a very entertaining talk by our invited speaker, David Thomas, who spoke about “19th and 20th Century Malting and Brewing.”
As always, many thanks to our Division colleagues, Michael Qiu, Leah McEwen, and Rachelle Bienstock, who put in time and effort making room arrangements and menu orders, and arranging for speakers for our social events. And, of course, we all greatly appreciate our generous sponsors, without whom we would not have been able to put on such a great line-up of events in Denver.
We are planning more events for the fall 2015 meeting and look forward to seeing all of you there.
Philip Heller, Chair, CINF Fundraising Committee
As a member of CINF, your school is eligible to participate in a free 30-day evaluation trial of KnowItAll U with over 1.4 million spectra (NMR, IR, Raman, MS, UV-Vis). This resource has been used successfully in the teaching curriculum in chemistry, biology, and other applied science disciplines, academic research, as well as in a library setting.
Register online at http://www.knowitallu.com/trial or contact Josh Michaels at +1 267-322-6940.
Unlock chemistry’s past…and help to shape its future: The most important works from the Royal Society of Chemistry’s extensive archive now online.
Founded in 1841 as the Chemical Society, the Royal Society of Chemistry is one of the oldest and most eminent chemical societies in the world. In our collections, thousands of books, journals, letters, notes and pamphlets contain a valuable and fascinating chronicle of chemical science from the 16th century to the present day.
The Historical Collection is a digital archive designed to make these significant scientific records widely available. Featuring over 380,000 pages of scientific history, it allows easy access to documents that have shaped our understanding of chemistry, and helps to pinpoint the moments when key ideas first began to develop.
It’s a unique resource, and a significant addition to any science library.
A summary of the digital collection
The Collection exists in two parts. Part 1 is Society Publications and Minutes, including Chemistry in Britain from the 1960s, annual reports and proceedings from the separate societies that later merged to form the Royal Society of Chemistry. Part 2, Historical Books and Papers, is an absorbing collection of historical material, featuring manuscripts of lectures given by Sir Henry Roscoe, papers and diaries belonging to Sir Frederick Abel, and letters between some of the leading scientists of the 19th century.
Society Publications (1949 – 2012)
Chemistry in Britain (1965-2003)
Education in Chemistry (1964-2006)
Royal Institute of Chemistry Lectures, Monographs and Reports (1949-1967)
Monographs for Teachers (1962-1993)
Annual Reports (1963-2012)
Royal Institute of Chemistry Annual Reports (1960-1980)
Society Minutes (1841-1966)
Lists of Officers and Fellows of the Chemical Society (1843-1953)
Chemical Society Council Minutes (1841-1966)
Institute of Chemistry Council Minutes (1876-1944)
Royal Institute of Chemistry Council Minutes (1944-1966)
Institute of Chemistry Committee Minutes (1877-1944)
Royal Institute of Chemistry Committee Minutes (1944-1947)
Society Minutes (1841-1966)
Lists of Officers and Fellows of the Chemical Society (1843-1953)
Chemical Society Council Minutes (1841-1966)
Institute of Chemistry Council Minutes (1876-1944)
Royal Institute of Chemistry Council Minutes (1944-1966)
Institute of Chemistry Committee Minutes (1877-1944)
Royal Institute of Chemistry Committee Minutes (1944-1947)
Part 2 (coming soon)
Historical Books and Papers (1505-1991)
The Roscoe Collection (1505-1870)
The Nathan Collection
The Main Collection
The Sir Frederick Abel Papers (1853-1902)
The Davy Bookcase (1952-1873)
For more information about the RSC Historical Collection please visit http://pubs.rsc.org/historical-collection
ChemDraw + SciFinder
ChemDraw is the #1 drawing tool for chemists and is celebrating its 30th anniversary this year! With the latest version, chemists have the most advanced drawing capabilities at their fingertips, and now have direct access to SciFinder for searching. Plus, ChemDraw for iPad allows chemists to draw any structure, anytime, and “flick” the structure to colleagues, professors or classmates, enabling interactive and innovative learning. ChemDraw is embedded in our cloud-based electronic lab notebook Elements, as well as a part of our visualization tool, Lead Discovery, powered by TIBCO Spotfire.
Download a free trial of the latest version of ChemDraw to begin creating molecules.
|Collaborating in the Cloud|
Preview Elements, our cloud-based electronic lab notebook. See how to capture experiments, draw chemical reactions (with ChemDraw embedded), calculate stoichiometry, upload images, documents and spreadsheets, organize data, and share research with colleagues.
Celebrating open science: Jean-Claude Bradley Memorial Series
Journal of Cheminformatics and Chemistry Central Journal are showcasing the latest open science initiatives in this cross-journal memorial series honoring Jean-Claude Bradley, a true open science advocate. To celebrate the work and vision of Jean-Claude, our two Guest Editors, Andrew Lang and Antony Williams, have compiled a cross-journal memorial series, which will present work that spans both the domains of chemistry and cheminformatics in which Jean-Claude operated. The series will include papers published in Chemistry Central Journal, where as a Co-Editor-in-Chief Jean-Claude’s passionate advocacy of the open access movement and support in developing the journal was extremely valued, and Journal of Cheminformatics, for which his expertise was appreciated on the Editorial Board.
Take a look at the first set of papers available open access (of course) online and share your thoughts: http://bit.ly/JeanClaudeBradley.
Springer and Altmetric launch new platform for book impact: Bookmetrix
Springer recently announced that it is becoming the first publisher to offer title and chapter level metrics across all of its books via a new platform, Bookmetrix, developed in partnership with metrics provider Altmetric. The data captured via Bookmetrix are displayed on the book pages on Springer’s content platform SpringerLink and report how often an individual book or chapter is mentioned, shared, reviewed or read online. Updated in real time, the data are intended to provide an accurate representation of the current reach, usage, and broader impacts of each book or chapter for all authors, editors and readers.
Martijn Roelandse, Manager of Publishing Innovation at Springer, commented on the project: “Bookmetrix will change the way we look at books. We really wanted to create a place for our authors and editors that collates all possible book metrics in one place.”
Also available via the reference manager Papers, Bookmetrix provides book- and chapter-level metrics via a detailed book overview page, which is made up of five tabs: citations, online mentions, readers, reviews, and downloads.
• The Citations tab shows the number of citations on both book and chapter level, based on data collected by CrossRef.
• The Mentions tab uses data provided by Altmetric to show users how the book/chapter has been discussed, mentioned or shared in online sources, including public policy documents, mainstream news outlets, blogs, and a variety of social networks.
• The Readers tab offers information on how many people have saved the book/chapter in their Reference Manager, including their country of origin and occupation.
• The Reviews tab displays excerpts of book reviews known to Springer.
• The Downloads tab displays both the monthly and total download figures for the book/chapter as recorded via SpringerLink.
An example for book data on bookmetrix.com is at: http://bit.ly/1D0gmIS
Science Advances, the new open access journal from AAAS, is now available online. The next generation in the Science family of journals, Science Advances features high quality, peer-reviewed research across the sciences.
The journal’s commitment to content diversity and quality is reflected in recently published articles, including: “Unprecedented 21st century drought risk in the American Southwest and Central Plains,” and “Distinct plasma immune signatures in ME/CFS are present early in the course of illness.”
Researchers and readers alike may access the high impact research anytime, anywhere, at no cost.
The new journal welcomes researchers from all disciplines, and provides top-tier peer review, expert editing, and rapid publication - all for one low fee. It offers multiple opportunities for authors to save on article processing charges (APC) through institutional, promotional, and AAAS membership benefits. Download the flyer to learn more about discounts.
Please share this message with your authors and encourage them to explore everything Science Advances has to offer, and find out how to submit their work for publication.
CRC Press of Taylor & Francis Group, a leading science, technology and medical publisher, is pleased to announce the release of the 96th edition of its flagship reference publication, the CRC Handbook of Chemistry and Physics (HBCP) on June 1st, 2015.
Continuing the tradition of excellence, the newest release of the HBCP is edited by William M. “Mickey” Haynes, Scientist Emeritus at the National Institute of Standards and Technology, and features 2,688 pages of tested and verified scientific content, including the most substantive and up-to-date health and safety information, practical laboratory data and analytical chemistry tables.
“The Handbook has always been known as a reliable, accurate and authoritative data source for scientists, and the 96th edition is no exception,” said Dr. Fiona Macdonald, CRC Press Publisher of Chemical and Life Sciences. “In this edition, seven entirely new tables have been added and 11 tables have received major updates, thereby ensuring scientists have access to the most current data.”
The HBCP is currently available for purchase in print, eBook and online formats as well as via the online database at hbcponline.com. A cutting-edge and highly interactive resource, the CRC Physical Constants of Organic Compounds table of the HBCP is also available separately as a downloadable App, through the iTunes App Store.
Originally a 116-page pocket guide known as the Rubber Handbook, the HBCP has been an essential element in scientific research and discovery for over 100 years. Relied upon by scientists in nearly every scientific discipline around the world, the handbook remains one of the most popular, respected, and trusted sources for critically evaluated chemical and physical data.
To purchase the CRC Handbook of Chemistry and Physics, please visit: http://www.crcpress.com/product/isbn/9781482260960
For more information contact: Fiona Macdonald firstname.lastname@example.org.
“CRC Handbook of Chemistry and Physics Celebrates its 100th Anniversary” by Mickey Haynes, Editor-in-Chief, Chemical Information Bulletin, Winter 2013, at: http://bulletin.acscinf.org/node/542
Thieme Chemistry is pleased to announce that Pharmaceutical Substances version 3.8 will be launched in May 2015. The new release will contain 31 new active pharmaceutical ingredients (APIs), which have been approved recently by the Food and Drug Administration (FDA) and/or the European Medicines Agency.
Professor Bernhard Kutscher, one of the Pharmaceutical Substances authors, said about the release: “After a record-setting year of new drug approvals in 2014, the FDA’s expedited evaluation process, which allows so-called breakthrough therapies to enter the market more quickly, is now also reflected in our compendia update.
The latest release includes many first-in-class drug products that have innovative mechanisms of action as well as anticipated blockbuster potential. Among them is the Novartis anticancer drug and ALK inhibitor Ceritinib, which went from its first clinical trials to market in less than three years! In addition, Pfizer (CDK4/6 inhibitor Palbociclib), AstraZeneca (PARP inihibitor Olaparib) and Gilead Sciences (PI3K delta inhibitor Idelalisib) launched promising new kinase inhibitors as cancer therapeutics. The update also includes Spectrum Pharmaceuticals Belinostat (Pan-HDAC inhibitor) and Roche’s Ado-Trastuzumab Emtansine (antibody-drug conjugate) oncology drugs.
Breakthrough therapy designation was also received by two new treatments against a challenging indication called Idiopathic Cystic Fibrosis (IPF), by Boehringer’s Nintedanib and Roche’s Pirfenidone.
Certainly, tremendous progress was also achieved by more efficacious HCV/HIV therapy antivirals: A fixed combination of blockbuster Sofosbuvir with the new NS5A/polymerase inhibitor Ledipasvir is forecasted to have peak sales of $12 billion. The combination is the first all-oral treatment against HCV infections. Furthermore, the update’s infectious disease treatment additions are Daclatasvir, Cobicistat and Elvitegravir, as well as antibiotics like Tedizolid and the injectable neuraminidase inhibitor Peramivir against influenza.
Additionally, you will find many more new entries such as Apremilast (treatment of active psoriatic arthritis) or Olodaterol (treatment of chronic obstructive pulmonary disease) in this latest release.”
Further information about Pharmaceutical Substances can be found here:
Details about Pharmaceutical Substances 3.8 will become available online in May 2015.
National Institute of Environmental
Past Chair/Nominating Chair:
Ms. Judith Currano
University of Pennsylvania
Ms. Leah McEwen
Treasurer/Finance Committee Chair:
Dr. Rob McFarland
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Chescot Publishing, Inc.
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University of Chicago
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University of California, Santa Barbara
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Scientific Research Consultant
Program Committee Chair:
Dr. Erin Davis
Membership Committee Chair:
Dr. Donna Wrublewski
California Institute of Technology
Ms. Bonnie Lawlor
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Awards Committee Chair:
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University of Chicago
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University of Rochester
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Chemical Information Bulletin Editors:
Ms. Svetlana Korolev (summer & winter)
University of Wisconsin, Milwaukee
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University of Alabama
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Patent Information Agent
Ms. Teri Vogel (spring & fall)
University of California, San Diego
Communications and Publications Committee Chair:
Dr. David Martinsen
American Chemical Society
Constitution, Bylaws & Procedures:
Ms. Bonnie Lawlor
Education Committee Chair:
Ms. Grace Baysinger
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Mr. Philip Heller
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University of Rochester
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University of Central Florida
Ms. Erja Kajosalo
Massachusetts Institute of Technology
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