- Message from the Chair
- Letter from the Editor
- Awards and Scholarships
- Interview with David Evans
- Technical Program
- Herman Skolnik Award Symposium 2016
- Developing databases and standards in chemistry
- Two decades of open chemical data at the Developmental Therapeutics Program (DTP) at the National Cancer Institute (NCI)
- Using InChI to manage data
- Open chemistry resources provided by the NCI computer-aided drug design (CADD) group
- Evolution of open chemical information
- Open chemical information at the European Bioinformatics Institute
- History and the future of tools and software components for working with public chemistry data
- PubChem a resource for cognitive computing
- SPL and openFDA resources of open substance data
- Building a network of interoperable and independently produced linked and open biomedical data
- Chemical structure representation in PubChem
- iRAMP and PubChem: of the people, for the people
- Open chemical information: where now and how?
- ANYL: New Directions in Chemometrics: Making Sense of Big & Small Chemical Data Sets
- Shedding Light on the Dark Genome: Methods, Tools & Case Studies
- Bringing Cheminformatics into the College Chemistry Classroom
- Herman Skolnik Award Symposium 2016
- Committee Reports
- Sponsor Announcements
- CINF Officers and Functionaries
iRAMP and PubChem: of the people, for the people
Leah McEwen of Cornell University gave a talk on synergies between chemical safety and information literacy skills. In 2015, the ACS Committee on Professional Training (CPT) released an updated version of Undergraduate Professional Education in Chemistry: ACS Guidelines and Evaluation Procedures for Bachelor’s Degree Programs. These guidelines include a description of six skill sets that undergraduate chemistry majors should develop, two of them being chemical literature and information management skills, and laboratory safety skills. Laboratory safety skills can be viewed as a specific “use case” of information literacy skills.36 The CPT safety guidelines describe a RAMP model37 to organize safety information in a consistent way that is transferable, scalable, and sustainable as laboratory work evolves. RAMP is an acronym for the initial letters of the four core principles of safety: Recognizing hazards, Assessing risks of hazards, Minimizing hazards, and Preparing for emergencies. The iRAMP project was begun in 2014 by the ACS Divisions of Chemical Information (CINF), and Chemical Health and Safety (CHAS).36,38 The “i” of iRAMP signifies the iterative nature of the chemical safety decision cycle:
The research laboratory environment is complex, involving chemicals, biological agents, and radioactive materials, with five levels of Occupational Safety and Health Administration (OSHA) controls. The information environment is also very complex. Questions that safety professionals need to ask have been listed by the ACS Committee on Chemical Safety, Safety Advisory Panel. Data supporting chemical risk assessment are detailed in a National Research Council (NRC) work39, but there are many challenges for the information community. Many chemicals lack critical data. The diversity of substance forms that impact chemical reactivity is broad. Data are scattered across many sources. Reporting standards are variable and most data are not machine-readable.
The research practices described by the Association of College and Research Libraries, a division of the American Library Association, in Framework for Information Literacy for Higher Education reflect a process of iterative critical inquiry that can be used to address these questions about the chemical information available to be used in risk assessment, and the most effective process for identifying, compiling, analyzing, and applying this.36
A PubChem Laboratory Chemical Safety Summary (LCSS) for a compound is based on the format described by the National Research Council (NRC).39 LCSS provides a convenient consolidated view of an open Internet search on chemical hazard information, with non-authoritative sources filtered out and available documentation on the context of each data point. It became clear that PubChem could help chemists fill out an NRC safety form. The University of California has produced a pilot mobile app, UC Chemicals, a cloud-based chemical inventory management tool, which allows tracking of containers using a barcoding system. Chemical and safety information, such as hazard codes and first aid, are automatically populated from PubChem and other sources.
There are, however, some key gaps that iRAMP must address. These include resolvable identifiers for mixtures; associating the Global Harmonization System (GHS) with supporting data (a sort of “Rule of Five” for hazards would be good to have, as most compounds have not been classified); mapping chemical concepts to process conditions; mapping procedures to chemical, equipment, and process hazards; and empirical data from incidents.
iRAMP aims to build a “flexibly structured ecosystem of data, workflow tools, and domain expertise, mapped to the essential commonalities of the use cases and content, connected by good information management practices”.38 PubChem enables reuse of data in applied contexts, based on open data, open mission, open process and open collaboration, for the public good. Together, iRAMP and PubChem can build an ecosystem, of the people, by the people, for the people.