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

Authors :
Bradley C. Naylor
J. Leon Catrow
J. Alan Maschek
James E. Cox
Source :
Metabolites, Vol 10, Iss 6, p 237 (2020)
Publication Year :
2020
Publisher :
MDPI AG, 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 :
22181989
Volume :
10
Issue :
6
Database :
Directory of Open Access Journals
Journal :
Metabolites
Publication Type :
Academic Journal
Accession number :
edsdoj.b1a58d3e79574e22b3a690236e99a6e4
Document Type :
article
Full Text :
https://doi.org/10.3390/metabo10060237