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QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics.

QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics.

Authors :
Naylor BC
Catrow JL
Maschek JA
Cox JE
Source :
Metabolites [Metabolites] 2020 Jun 09; Vol. 10 (6). Date of Electronic Publication: 2020 Jun 09.
Publication Year :
2020

Abstract

The use of retention time is often critical for the identification of compounds in metabolomic and lipidomic studies. Standards are frequently unavailable for the retention time measurement of many metabolites, thus the ability to predict retention time for these compounds is highly valuable. A number of studies have applied machine learning to predict retention times, but applying a published machine learning model to different lab conditions is difficult. This is due to variation between chromatographic equipment, methods, and columns used for analysis. Recreating a machine learning model is likewise difficult without a dedicated bioinformatician. Herein we present QSRR Automator, a software package to automate retention time prediction model creation and demonstrate its utility by testing data from multiple chromatography columns from previous publications and in-house work. Analysis of these data sets shows similar accuracy to published models, demonstrating the software's utility in metabolomic and lipidomic studies.

Details

Language :
English
ISSN :
2218-1989
Volume :
10
Issue :
6
Database :
MEDLINE
Journal :
Metabolites
Publication Type :
Academic Journal
Accession number :
32526851
Full Text :
https://doi.org/10.3390/metabo10060237