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

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 numb...

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Detalles Bibliográficos
Autores principales: Naylor, Bradley C., Catrow, J. Leon, Maschek, J. Alan, Cox, James E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7345697/
https://www.ncbi.nlm.nih.gov/pubmed/32526851
http://dx.doi.org/10.3390/metabo10060237
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author Naylor, Bradley C.
Catrow, J. Leon
Maschek, J. Alan
Cox, James E.
author_facet Naylor, Bradley C.
Catrow, J. Leon
Maschek, J. Alan
Cox, James E.
author_sort Naylor, Bradley C.
collection PubMed
description 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.
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spelling pubmed-73456972020-07-09 QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics Naylor, Bradley C. Catrow, J. Leon Maschek, J. Alan Cox, James E. Metabolites Article 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. MDPI 2020-06-09 /pmc/articles/PMC7345697/ /pubmed/32526851 http://dx.doi.org/10.3390/metabo10060237 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Naylor, Bradley C.
Catrow, J. Leon
Maschek, J. Alan
Cox, James E.
QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics
title QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics
title_full QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics
title_fullStr QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics
title_full_unstemmed QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics
title_short QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics
title_sort qsrr automator: a tool for automating retention time prediction in lipidomics and metabolomics
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7345697/
https://www.ncbi.nlm.nih.gov/pubmed/32526851
http://dx.doi.org/10.3390/metabo10060237
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