Quantitative structure retention relationship (QSRR) modelling for Analytes’ retention prediction in LC-HRMS by applying different Machine Learning algorithms and evaluating their performance-Reference-Cited by-同舟云学术

Quantitative structure retention relationship (QSRR) modelling for Analytes’ retention prediction in LC-HRMS by applying different Machine Learning algorithms and evaluating their performance

Published:2022-02 Issue: Volume:1191 Page:123132
ISSN:1570-0232
Container-title:Journal of Chromatography B
language:en
Short-container-title:Journal of Chromatography B

Author:

Liapikos T.,Zisi C.^ORCID,Kodra D.^ORCID,Kademoglou K.^ORCID,Diamantidou D.^ORCID,Begou O.,Pappa-Louisi A.,Theodoridis G.

Funder

European Social Fund

European Commission

Publisher

Elsevier BV

Subject

Cell Biology,Clinical Biochemistry,Biochemistry,General Medicine,Analytical Chemistry

Reference57 articles.

1. Untargeted LC/MS-based metabolic phenotyping (metabonomics/metabolomics): The state of the art;Gika;J. Chromatogr. B,2019

2. Retention prediction of a set of amino acids under gradient elution conditions in hydrophilic interaction liquid chromatography;Gika;J. Sep. Sci.,2012

3. Perspective on the Future Approaches to Predict Retention in Liquid Chromatography;Gritti;Anal. Chem.,2021

4. Recent advances in modelling and control of liquid chromatography;Besenhard;Curr. Opin. Chem. Eng.,2021

5. Predictions of peptides’ retention times in reversed-phase liquid chromatography as a new supportive tool to improve protein identification in proteomics;Bączek;Proteomics,2009

Cited by 26 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Artificial intelligence in metabolomics: a current review;TrAC Trends in Analytical Chemistry;2024-09

2. Critical review on in silico methods for structural annotation of chemicals detected with LC/HRMS non-targeted screening;Analytical and Bioanalytical Chemistry;2024-08-14

3. Machine learning models and performance dependency on 2D chemical descriptor space for retention time prediction of pharmaceuticals;Journal of Chromatography A;2024-08

4. Estimation of passive gastrointestinal absorption of new dual DNA gyrase and topoisomerase IV inhibitors using PAMPA and biopartitioning micellar chromatography and quantitative structure-retention relationship analysis;Journal of Chromatography B;2024-06

5. Forecasting of energy efficiency in buildings using multilayer perceptron regressor with waterwheel plant algorithm hyperparameter;Frontiers in Energy Research;2024-05-10