Graph-based machine learning interprets and predicts diagnostic isomer-selective ion–molecule reactions in tandem mass spectrometry-Reference-Cited by-同舟云学术

Graph-based machine learning interprets and predicts diagnostic isomer-selective ion–molecule reactions in tandem mass spectrometry

Published:2020 Issue:43 Volume:11 Page:11849-11858
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Fine Jonathan¹²³⁴,Kuan-Yu Liu Judy¹²³⁴,Beck Armen¹²³⁴,Alzarieni Kawthar Z.¹²³⁴,Ma Xin¹²³⁴^ORCID,Boulos Victoria M.¹²³⁴,Kenttämaa Hilkka I.¹²³⁴^ORCID,Chopra Gaurav¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. Purdue University

3. West Lafayette

4. USA

5. Purdue Institute for Drug Discovery

Abstract

We combine mass spectrometry with machine learning that is predictive and explainable using chemical reactivity flowcharts for diagnostic ion–molecule reactions.

Funder

National Center for Advancing Translational Sciences

National Cancer Institute

Purdue University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SC/D0SC02530E

Reference50 articles.

1. Determination of Epichlorohydrin in Active Pharmaceutical Ingredients by Gas Chromatography–Mass Spectrometry