Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

Abstract Non-target analysis combined with liquid chromatography high resolution mass spectrometry is considered one of the most comprehensive strategies for the detection and identification of known and unknown chemicals in complex samples. However, many compounds remain unidentified due to data co...

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Bibliographic Details
Main Authors: Jim Boelrijk, Denice van Herwerden, Bernd Ensing, Patrick Forré, Saer Samanipour
Format: Article
Language:English
Published: BMC 2023-02-01
Series:Journal of Cheminformatics
Subjects:
Non-target analysis
Retention indices
HRMS
Machine learning
Online Access:https://doi.org/10.1186/s13321-023-00699-8

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