Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/180153
Title: | Alpsnmr: an r package for signal processing of fully untargeted nmr-based metabolomics |
Author: | Madrid Gambín, Francisco Javier Oller Moreno, Sergio Fernandez, Luis Bartova, Simona Giner, Maria Pilar Joyce, Christopher Ferraro, Francesco Montoliu, Ivan Moco, Sofia Marco Colás, Santiago |
Keywords: | Metabòlits Ressonància magnètica nuclear Programari Metabolites Nuclear magnetic resonance Computer software |
Issue Date: | 13-Jan-2020 |
Publisher: | Oxford University Press |
Abstract: | Nuclear magnetic resonance (NMR)-based metabolomics is widely used to obtain metabolic fingerprints of biological systems. While targeted workflows require previous knowledge of metabolites, prior to statistical analysis, untargeted approaches remain a challenge. Computational tools dealing with fully untargeted NMR-based metabolomics are still scarce or not user-friendly. Therefore, we developed AlpsNMR (Automated spectraL Processing System for NMR), an R package that provides automated and efficient signal processing for untargeted NMR metabolomics. AlpsNMR includes spectra loading, metadata handling, automated outlier detection, spectra alignment and peak-picking, integration and normalization. The resulting output can be used for further statistical analysis. AlpsNMR proved effective in detecting metabolite changes in a test case. The tool allows less experienced users to easily implement this workflow from spectra to a ready-to-use dataset in their routines. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1093/bioinformatics/btaa022 |
It is part of: | Bioinformatics, 2020, vol. 36, num. 9, p. 2943-2945 |
URI: | http://hdl.handle.net/2445/180153 |
Related resource: | https://doi.org/10.1093/bioinformatics/btaa022 |
ISSN: | 1367-4803 |
Appears in Collections: | Articles publicats en revistes (Enginyeria Electrònica i Biomèdica) |
Files in This Item:
File | Description | Size | Format | |
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699828.pdf | 1.02 MB | Adobe PDF | View/Open |
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