What is tandem mass spectrometry? A powerful analytical tool that is capable of characterizing complex mixtures in drug discovery and other fields. Now, researchers are using tandem mass spectrometry to improve the flow of information when developing drugs.
"Mass spectrometry plays an integral role in drug discovery and development," said Gaurav Chopra, an assistant professor of analytical and physical chemistry in Purdue's College of Science. "The specific implementation of bootstrapped machine learning with a small amount of positive and negative training data presented here will pave the way for becoming mainstream in day-to-day activities of automating characterization of compounds by chemists."
Findings were published in the journal Chemical Science.
"We have addressed both of these items for a methodology that is isomer selective and extremely useful in chemical sciences to characterize complex mixtures, identify chemical reactions and drug metabolites, and in fields such as proteomics and metabolomics," Chopra said.
Learn more about mass spectrometry:
"This is the first time that machine learning has been coupled with diagnostic gas-phase ion-molecule reactions, and it is a very powerful combination, leading the way to completely automated mass spectrometric identification of organic compounds," said Hilkka Kenttämaa, the Frank Brown Distinguished Professor of Analytical Chemistry and Organic Chemistry. "We are now introducing many new reagents into this method."
Source: Science Daily