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  4. AlpsNMR: an R package for signal processing of fully untargeted NMR-based metabolomics
 
research article

AlpsNMR: an R package for signal processing of fully untargeted NMR-based metabolomics

Madrid-Gambin, Francisco
•
Oller-Moreno, Sergio
•
Fernandez, Luis  
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May 1, 2020
Bioinformatics

aSummary: 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.

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Type
research article
DOI
10.1093/bioinformatics/btaa022
Web of Science ID

WOS:000537450900050

Author(s)
Madrid-Gambin, Francisco
Oller-Moreno, Sergio
Fernandez, Luis  
Bartova, Simona
Giner, Maria Pilar
Joyce, Christopher
Ferraro, Francesco
Montoliu, Ivan
Moco, Sofia
Marco, Santiago
Date Issued

2020-05-01

Publisher

OXFORD UNIV PRESS

Published in
Bioinformatics
Volume

36

Issue

9

Start page

2943

End page

2945

Subjects

Biochemical Research Methods

•

Biotechnology & Applied Microbiology

•

Computer Science, Interdisciplinary Applications

•

Mathematical & Computational Biology

•

Statistics & Probability

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Biochemistry & Molecular Biology

•

Computer Science

•

Mathematics

•

automated quantification

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LPAP  
Available on Infoscience
June 19, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/179167
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