GlAIcomics: a deep neural network classifier for spectroscopy-augmented mass spectrometric glycans data

Carbohydrate sequencing is a formidable task identified as a strategic goal in modern biochemistry. It relies on identifying a large number of isomers and their connectivity with high accuracy. Recently, gas phase vibrational laser spectroscopy combined with mass spectrometry tools have been propose...

Full description

Saved in:
Bibliographic Details
Published in:Beilstein journal of organic chemistry 2023-12, Vol.19 (1), p.1825-1831
Main Authors: Barillot, Thomas, Schindler, Baptiste, Moge, Baptiste, Fadda, Elisa, Lépine, Franck, Compagnon, Isabelle
Format: Article
Language:English
Subjects:
bayesian neural network
Chemistry
deep learning
Full Research Paper
glycomics
spectroscopy
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Carbohydrate sequencing is a formidable task identified as a strategic goal in modern biochemistry. It relies on identifying a large number of isomers and their connectivity with high accuracy. Recently, gas phase vibrational laser spectroscopy combined with mass spectrometry tools have been proposed as a very promising sequencing approach. However, its use as a generic analytical tool relies on the development of recognition techniques that can analyse complex vibrational fingerprints for a large number of monomers. In this study, we used a Bayesian deep neural network model to automatically identify and classify vibrational fingerprints of several monosaccharides. We report high performances of the obtained trained algorithm (GlAIcomics), that can be used to discriminate contamination and identify a molecule with a high degree of confidence. It opens the possibility to use artificial intelligence in combination with spectroscopy-augmented mass spectrometry for carbohydrates sequencing and glycomics applications.
ISSN:1860-5397
1860-5397
DOI:10.3762/bjoc.19.134