Exploring the Application of New Technologies in Chemical Research and Education

This session was somewhat unusual in the CINF program, with a focus on devices offering new mechanisms for processing and collecting of chemical or scientific information. Sean Ekins from Collaborative Drug Discovery led off with a description of an iPad-based tool for analyzing TB data, using Bayesian statistical analysis to rank active molecules and probable targets for TB prediction and visualization. The resulting app can handle approximately 800 compounds and associated targets. While the app represents a niche use of informatics, it demonstrates that other datasets could also be “appified” to make data visualization and prediction tools available to a broad audience.

Rajeev Hotchandani from Scilligence discussed the use of a touch-optimized Electronic Lab Notebook (ELN). ELNs have been largely unused in academic environments, but this is beginning to change. Since Scilligence’s app is JavaScript-based, and because it makes use of the cloud, there is a very small footprint on the client. The app also integrates with Scilligence’s registration system, so entry of substances, and even ordering of chemicals, is seamless.

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Vin Scalfani from the University of Alabama described the use of 3D printers to print crystal structures. While 3D printers have been around for many years, the appearance of inexpensive printers in the last couple of years has enabled the technology to be used in academic labs. Scalfani described several software packages that could be used to convert CIF files into the .stl format recognized on 3D printers. The process uses Jmol to convert the CIF files into VRML, and then AccuTrans 3D to convert VRML to .stl, and Netfabb to repair the .stl file. In order to make 3D files more readily-available to users, Scalfani enlisted Bob Hanson at St. Olaf College to create a custom version of Jmol to automatically handle counterions and solvents, and to pack the crystal lattice, allowing the software to run in batch mode. Scalfini has created over 30,000 3D files and stored them in a crystal data repository hosted by the Royal Society of Chemistry. Scalfani also referred to a 3D print exchange hosted by NIH. (Photo credit: http://chemistry.ua.edu/3-d-printing-of-molecular-models/).

Jeffrey Lancaster, Emerging Technology Director at Columbia University, described his approach at Columbia to envision the library as a neutral space where access to devices, software, and even software training modules, complement  the traditional access to content. Lancaster noted that while installing 3D printing into the library was a highly visible technology, “3D printing is not about the printing.” Instead, while people are interested in the printing technology itself, once the novelty of the technology has passed, the real question becomes how the printer can be used to do something to help the researcher. In some cases, there may be nothing. In other cases, with the help of the expert, the researcher may find something useful that would justify purchase of a device to use in his or her own lab.

Julea Vlassakis, a graduate student at UC Berkeley and UC San Francisco, is part of an innovative group of graduate students who launched the website http://www.teklalabs.org/. The purpose of the website is to share designs for laboratory equipment that can be created by the end user on either an additive device (such as a 3D printer) or a subtractive device (such as a laser cutter), resulting in devices that are far less-expensive to purchase and maintain than vendor equipment. The designs are peer reviewed and must be research grade. Safety is also a concern. Developing countries often receive used equipment from the developed world, and too often the equipment is impossible to maintain.

Teklalabs experience is that there are many willing “makers” in the world, and they are happy to share their experience and ideas, especially when there is a contest involved. From a 3D printing design competition in 2012 with 17 designs, a PrintMyLab competition in 2014 attracted 174 designs. The BuildMyLab 2 contest is scheduled for 2015. Teklalabs cosponsored a Diagnostics by Design Hackathon, which brought together 30 experts in global health, engineering, and computer science to build a prototype to address a global health need. The winning team produced a bug zapper that counted mosquitoes for malaria monitoring.

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Steve Feng, from UC Los Angeles, described several projects that involved creation of 3D printed attachments to smartphones in order to create portable instruments. His latest development involved a technique using Google Glass to record and analyze results from home HIV test kits, which are often misread by consumers. The technique involved capturing a picture of the test kit using Google Glass, applying an algorithmic enhancement of the low quality Glass image, and then determining whether the result was positive or negative. Results were promising, and similar test procedures are under development for other visual test kits as well. While this experimental setup and workflow point out some of the limitations of Glass, it demonstrates the potential for more robust Glass-like devices. (Photo credit: http://www.universityofcalifornia.edu/news/google-glass-app-performs-instant-diagnostic-tests).

Manu Prakash, Stanford University, with a vision to equip labs and citizens in remote and poverty-stricken areas with tools to understand their environments better, described his approach to what he has called “frugal science.” He has created a microscope, the Foldscope, out of a single sheet of paper with a lens made in his lab. For under a dollar, a working microscope enables parents and children to see the difference between washed and unwashed hands, impure drinking water, and swimming areas. With this knowledge, the adults and children might be more motivated to acquire healthy practices. Equipping hospital labs is also a challenge, but Prakash is now focusing on the development of punch-card chemistry to assist in medical and environmental analysis. In the technique, a music box mechanism, normally used to play music, is instead used to inject droplets into microfluidic channels based on the program in the punch-card. In almost any CINF program, someone will allude to the historic use of punch-cards as a precursor to the digitized and automated databases we use today. The concept of punch-card chemistry brings that legacy medium back to practical use. Following the symposium, Prakash demonstrated the Foldscope.

I don’t remember ever hearing the word “inspiring” used to describe our CINF sessions, but that was the word used by a couple of those attending. Thanks to all of the speakers for a great symposium.

David Martinsen, Symposium Organizer