Sodium adduct formation with graph-based machine learning can aid structural elucidation in non-targeted LC/ESI/HRMS
Author:
Publisher
Elsevier BV
Subject
Spectroscopy,Environmental Chemistry,Biochemistry,Analytical Chemistry
Reference38 articles.
1. Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis;Schymanski;Anal. Bioanal. Chem.,2015
2. Development and application of retention time prediction models in the suspect and non-target screening of emerging contaminants;Aalizadeh;J. Hazard Mater.,2019
3. Predicting retention time in hydrophilic interaction liquid chromatography mass spectrometry and its use for peak annotation in metabolomics;Cao;Metabolomics,2015
4. The METLIN small molecule dataset for machine learning-based retention time prediction;Domingo-Almenara;Nat. Commun.,2019
5. Mining molecular structure databases: identification of small molecules based on fragmentation mass spectrometry data: mining molecular structure databases;Hufsky;Mass Spectrom. Rev.,2017
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