The Value Of Chemistry

Chemical research has traditionally been organized in either experiment-centric or molecule-centric models. This makes sense from the chemist's standpoint. When we think about doing chemistry, we conceptualize experiments as the fundamental unit of progress. This is reflected in the laboratory notebook, where each page is an experiment, with an objective, a procedure, the results, their analysis and a final conclusion optimally directly answering the stated objective. When we think about searching for chemistry, we generally imagine molecules and transformations. This is reflected in the search engines that are available to chemists, with most allowing at least the drawing or representation of a single molecule or class of molecules (via substructure searching). But these are not the only perspectives possible.What would chemistry look like from a results-centric view? Lets see with a specific example. Take EXP150, where we are trying to synthesize a Ugi product as a potential anti-malarial agentand identify Ugi products that crystallize from their reaction mixture. If we extract the information contained here based on individual results, something very interesting happens. By using some standard representation for actions we can come up with something that looks like it should be machine readable without much difficulty:

• ADD container (type=one dram screwcap vial)
• ADD methanol (InChIKey=OKKJLVBELUTLKV-UHFFFAOYAX, volume=1 ml)
• WAIT (time=15 min)
• ADD benzylamine (InChIKey=WGQKYBSKWIADBV-UHFFFAOYAL, volume=54.6 ul)
• VORTEX (time=15 s)
• WAIT (time=4 min)
• ADD phenanthrene-9-carboxaldehyde (InChIKey=QECIGCMPORCORE-UHFFFAOYAE, mass=103.1 mg)
• VORTEX (time=4 min)
• WAIT (time=22 min)
• ADD crotonic acid (InChIKey=LDHQCZJRKDOVOX-JSWHHWTPCJ, mass=43.0 mg)
• VORTEX (time=30 s)
• WAIT (time=14 min)
• ADD tert-butyl isocyanide (InChIKey=FAGLEPBREOXSAC-UHFFFAOYAL, volume=56.5 ul)
• VORTEX (time=5.5 min)