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Journal of Cheminformatics
Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data
Research
Bernd Ensing1  Jim Boelrijk2  Patrick Forré2  Denice van Herwerden3  Saer Samanipour4 
[1] AI4Science Lab, University of Amsterdam, Amsterdam, The Netherlands;Computational Chemistry Group, Van’t Hoff Institute for Molecular Sciences (HIMS), Amsterdam, The Netherlands;AI4Science Lab, University of Amsterdam, Amsterdam, The Netherlands;Institute for Informatics, University of Amsterdam, Amsterdam, The Netherlands;Van’t Hoff Institute for Molecular Sciences (HIMS), University of Amsterdam, Amsterdam, The Netherlands;Van’t Hoff Institute for Molecular Sciences (HIMS), University of Amsterdam, Amsterdam, The Netherlands;UvA Data Science Center, University of Amsterdam, Amsterdam, The Netherlands;Queensland Alliance for Environmental Health Sciences (QAEHS), The University of Queensland, Woolloongabba, Australia;
关键词: Non-target analysis;    Retention indices;    HRMS;    Machine learning;   
DOI  :  10.1186/s13321-023-00699-8
 received in 2022-08-29, accepted in 2023-02-13,  发布年份 2023
来源: Springer
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【 授权许可】

CC BY   
© The Author(s) 2023

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