Artículo
Multiplet-Assisted Peak Alignment for 1 H NMR-Based Metabolomics
Fecha de publicación:
12/2023
Editorial:
American Chemical Society
Revista:
Journal of Proteome Research
ISSN:
1535-3893
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
NMR-based metabolomics aims at recovering biological information by comparing spectral data from samples of biological interest and appropriate controls. Any statistical analysis performed on the data matrix relies on the proper peak alignment to produce meaningful results. Through the last decades, several peak alignment algorithms have been proposed, as well as alternatives like spectral binning or strategies for annotation and quantification, the latter depending on reference databases. Most of the alignment algorithms, mainly based on segmentation of the spectra, present limitations for regions with peak overlap or cases of frequency order exchange. Here, we present our multiplet-assisted peak alignment algorithm, a new methodology that consists of aligning peaks by matching multiplet profiles of f1 traces from J-resolved spectra. A correspondence matrix with the linked f1 traces is built, and multivariate data analysis can be performed on it to obtain useful information from the data, overcoming the issues of peak overlap and frequency crossovers. Statistical total correlation spectroscopy can be applied on the matrix as well, toward a better identification of molecules of interest. The results can be queried on one-dimensional (1D) 1H databases or can be directly coupled to our previously published Chemical Shift Multiplet Database.
Palabras clave:
NMR
,
METABOLOMICS
,
PEAK ALIGNMENT
,
J-RESOLVED
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Articulos(CIBION)
Articulos de CENTRO DE INVESTIGACIONES EN BIONANOCIENCIAS "ELIZABETH JARES ERIJMAN"
Articulos de CENTRO DE INVESTIGACIONES EN BIONANOCIENCIAS "ELIZABETH JARES ERIJMAN"
Articulos(IBR)
Articulos de INST.DE BIOLOGIA MOLECULAR Y CELULAR DE ROSARIO
Articulos de INST.DE BIOLOGIA MOLECULAR Y CELULAR DE ROSARIO
Citación
Charris Molina, Andres Fernando; Burdisso, Paula; Hoijemberg, Pablo Ariel; Multiplet-Assisted Peak Alignment for 1 H NMR-Based Metabolomics; American Chemical Society; Journal of Proteome Research; 23; 1; 12-2023; 430-448
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