ASICS: an R package for a whole analysis workflow of 1D 1H NMR spectra.
Bioinformatics
; 35(21): 4356-4363, 2019 11 01.
Article
en En
| MEDLINE
| ID: mdl-30977816
ABSTRACT
MOTIVATION In metabolomics, the detection of new biomarkers from Nuclear Magnetic Resonance (NMR) spectra is a promising approach. However, this analysis remains difficult due to the lack of a whole workflow that handles spectra pre-processing, automatic identification and quantification of metabolites and statistical analyses, in a reproducible way. RESULTS:
We present ASICS, an R package that contains a complete workflow to analyse spectra from NMR experiments. It contains an automatic approach to identify and quantify metabolites in a complex mixture spectrum and uses the results of the quantification in untargeted and targeted statistical analyses. ASICS was shown to improve the precision of quantification in comparison to existing methods on two independent datasets. In addition, ASICS successfully recovered most metabolites that were found important to explain a two level condition describing the samples by a manual and expert analysis based on bucketing. It also found new relevant metabolites involved in metabolic pathways related to risk factors associated with the condition. AVAILABILITY AND IMPLEMENTATION ASICS is distributed as an R package, available on Bioconductor. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.
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1
Bases de datos:
MEDLINE
Asunto principal:
Programas Informáticos
/
Flujo de Trabajo
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Bioinformatics
Asunto de la revista:
INFORMATICA MEDICA
Año:
2019
Tipo del documento:
Article
País de afiliación:
Francia