Spectral deep learning for prediction and prospective validation of functional groups-Reference-Cited by-同舟云学术

Spectral deep learning for prediction and prospective validation of functional groups

Published:2020 Issue:18 Volume:11 Page:4618-4630
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Fine Jonathan A.¹²³⁴^ORCID,Rajasekar Anand A.⁵⁶⁷⁸⁹^ORCID,Jethava Krupal P.¹²³⁴^ORCID,Chopra Gaurav¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. Purdue University

3. West Lafayette

4. USA

5. Department of Biological Engineering

6. Bhupat and Jyoti Mehta School of Biosciences

7. Indian Institute of Technology Madras

8. Chennai 600036

9. India

Abstract

A new multi-label deep neural network architecture is used to combine Infrared and mass spectra, trained on single compounds to predict functional groups, and experimentally validated on complex mixtures.

Funder

Ralph W. and Grace M. Showalter Research Trust Fund

National Cancer Institute

National Center for Advancing Translational Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SC/C9SC06240H

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