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EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing

Flow injection analysis coupled with high-resolution mass spectrometry (FIA-HRMS) is a fair trade-off between resolution and speed. However, free software available for data pre-processing is few, web-based, and often requires advanced user specialization. These tools rarely embedded blank and noise...

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Autores principales: Morabito, Aurelia, De Simone, Giulia, Ferrario, Manuela, Falcetta, Francesca, Pastorelli, Roberta, Brunelli, Laura
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9861133/
https://www.ncbi.nlm.nih.gov/pubmed/36676938
http://dx.doi.org/10.3390/metabo13010013
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author Morabito, Aurelia
De Simone, Giulia
Ferrario, Manuela
Falcetta, Francesca
Pastorelli, Roberta
Brunelli, Laura
author_facet Morabito, Aurelia
De Simone, Giulia
Ferrario, Manuela
Falcetta, Francesca
Pastorelli, Roberta
Brunelli, Laura
author_sort Morabito, Aurelia
collection PubMed
description Flow injection analysis coupled with high-resolution mass spectrometry (FIA-HRMS) is a fair trade-off between resolution and speed. However, free software available for data pre-processing is few, web-based, and often requires advanced user specialization. These tools rarely embedded blank and noise evaluation strategies, and direct feature annotation. We developed EASY-FIA, a free standalone application that can be employed for FIA-HRMS metabolomic data pre-processing by users with no bioinformatics/programming skills. We validated the tool′s performance and applicability in two clinical metabolomics case studies. The main functions of our application are blank subtraction, alignment of the metabolites, and direct feature annotation by means of the Human Metabolome Database (HMDB) using a minimum number of mass spectrometry parameters. In a scenario where FIA-HRMS is increasingly recognized as a reliable strategy for fast metabolomics analysis, EASY-FIA could become a standardized and feasible tool easily usable by all scientists dealing with MS-based metabolomics. EASY-FIA was implemented in MATLAB with the App Designer tool and it is freely available for download.
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spelling pubmed-98611332023-01-22 EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing Morabito, Aurelia De Simone, Giulia Ferrario, Manuela Falcetta, Francesca Pastorelli, Roberta Brunelli, Laura Metabolites Article Flow injection analysis coupled with high-resolution mass spectrometry (FIA-HRMS) is a fair trade-off between resolution and speed. However, free software available for data pre-processing is few, web-based, and often requires advanced user specialization. These tools rarely embedded blank and noise evaluation strategies, and direct feature annotation. We developed EASY-FIA, a free standalone application that can be employed for FIA-HRMS metabolomic data pre-processing by users with no bioinformatics/programming skills. We validated the tool′s performance and applicability in two clinical metabolomics case studies. The main functions of our application are blank subtraction, alignment of the metabolites, and direct feature annotation by means of the Human Metabolome Database (HMDB) using a minimum number of mass spectrometry parameters. In a scenario where FIA-HRMS is increasingly recognized as a reliable strategy for fast metabolomics analysis, EASY-FIA could become a standardized and feasible tool easily usable by all scientists dealing with MS-based metabolomics. EASY-FIA was implemented in MATLAB with the App Designer tool and it is freely available for download. MDPI 2022-12-21 /pmc/articles/PMC9861133/ /pubmed/36676938 http://dx.doi.org/10.3390/metabo13010013 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Morabito, Aurelia
De Simone, Giulia
Ferrario, Manuela
Falcetta, Francesca
Pastorelli, Roberta
Brunelli, Laura
EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing
title EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing
title_full EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing
title_fullStr EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing
title_full_unstemmed EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing
title_short EASY-FIA: A Readably Usable Standalone Tool for High-Resolution Mass Spectrometry Metabolomics Data Pre-Processing
title_sort easy-fia: a readably usable standalone tool for high-resolution mass spectrometry metabolomics data pre-processing
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9861133/
https://www.ncbi.nlm.nih.gov/pubmed/36676938
http://dx.doi.org/10.3390/metabo13010013
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