Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/228528
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | MCR-ALS analysis of 1H NMR spectra by segments to study the zebrafish exposure to acrylamide |
Autor: | Pérez, Yolanda CSIC ORCID; Casado, Marta CSIC ORCID ; Raldúa, Demetrio CSIC ORCID ; Prats, Eva CSIC ORCID ; Piña, Benjamín CSIC ORCID ; Tauler, Romà CSIC ORCID; Alfonso, Ignacio CSIC ORCID ; Puig-Castellví, Francesc CSIC ORCID | Palabras clave: | MCR-ALS NMR Chemometrics Metabolite discovery 1H Metabolomics | Fecha de publicación: | 2020 | Editor: | Springer Nature | Citación: | Analytical and Bioanalytical Chemistry 412: 5695- 5706 (2020) | Resumen: | Metabolomics is currently an important field within bioanalytical science and NMR has become a key technique for drawing the full metabolic picture. However, the analysis of H NMR spectra of metabolomics samples is often very challenging, as resonances usually overlap in crowded regions, hindering the steps of metabolite profiling and resonance integration. In this context, a pre-processing method for the analysis of 1D H NMR data from metabolomics samples is proposed, consisting of the blind resolution and integration of all resonances of the spectral dataset by multivariate curve resolution-alternating least squares (MCR-ALS). The resulting concentration estimates can then be examined with traditional chemometric methods such as principal component analysis (PCA), ANOVA-simultaneous component analysis (ASCA), and partial least squares-discriminant analysis (PLS-DA). Since MCR-ALS does not require the use of spectral templates, the concentration estimates for all resonances are obtained even before being assigned. Consequently, the metabolomics study can be performed without neglecting any relevant resonance. In this work, the proposed pipeline performance was validated with 1D H NMR spectra from a metabolomics study of zebrafish upon acrylamide (ACR) exposure. Remarkably, this method represents a framework for the high-throughput analysis of NMR metabolomics data that opens the way for truly untargeted NMR metabolomics analyses. [Figure not available: see fulltext.] | Versión del editor: | http://dx.doi.org/10.1007/s00216-020-02789-0 | URI: | http://hdl.handle.net/10261/228528 | DOI: | 10.1007/s00216-020-02789-0 | Identificadores: | doi: 10.1007/s00216-020-02789-0 issn: 1618-2650 |
Aparece en las colecciones: | (IDAEA) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
MCR-ALS analysis of 1H NMR spectra by segments to study the zebrafish exposure to acrylamide.pdf | 2,56 MB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
8
checked on 30-mar-2024
WEB OF SCIENCETM
Citations
8
checked on 24-feb-2024
Page view(s)
73
checked on 19-abr-2024
Download(s)
223
checked on 19-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.