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LipSpin: A New Bioinformatics Tool for Quantitative 1H NMR Lipid Profiling.
Barrilero, Rubén; Gil, Miriam; Amigó, Núria; Dias, Cintia B; Wood, Lisa G; Garg, Manohar L; Ribalta, Josep; Heras, Mercedes; Vinaixa, Maria; Correig, Xavier.
Afiliación
  • Barrilero R; Department of Electronic Engineering, Universitat Rovira i Virgili , Metabolomics Platform, URV, Tarragona, 43007, Spain.
  • Gil M; Pere Virgili Health Research Institute, IISPV , Reus, 43204, Spain.
  • Amigó N; Centre in Diabetes and Associated Metabolic Disorders (CIBERDEM) , Madrid, 28029, Spain.
  • Dias CB; Biosfer Teslab S.L. , Reus, 43201, Spain.
  • Wood LG; Department of Electronic Engineering, Universitat Rovira i Virgili , Metabolomics Platform, URV, Tarragona, 43007, Spain.
  • Garg ML; Pere Virgili Health Research Institute, IISPV , Reus, 43204, Spain.
  • Ribalta J; Centre in Diabetes and Associated Metabolic Disorders (CIBERDEM) , Madrid, 28029, Spain.
  • Heras M; Biosfer Teslab S.L. , Reus, 43201, Spain.
  • Vinaixa M; School of Biomedical Sciences and Pharmacy, Faculty of Health and Medicine, University of Newcastle , Callaghan, New South Wales 2308, Australia.
  • Correig X; School of Biomedical Sciences and Pharmacy, Faculty of Health and Medicine, University of Newcastle , Callaghan, New South Wales 2308, Australia.
Anal Chem ; 90(3): 2031-2040, 2018 02 06.
Article en En | MEDLINE | ID: mdl-29293319
The structural similarity among lipid species and the low sensitivity and spectral resolution of nuclear magnetic resonance (NMR) have traditionally hampered the routine use of 1H NMR lipid profiling of complex biological samples in metabolomics, which remains mostly manual and lacks freely available bioinformatics tools. However, 1H NMR lipid profiling provides fast quantitative screening of major lipid classes (fatty acids, glycerolipids, phospholipids, and sterols) and some individual species and has been used in several clinical and nutritional studies, leading to improved risk prediction models. In this Article, we present LipSpin, a free and open-source bioinformatics tool for quantitative 1H NMR lipid profiling. LipSpin implements a constrained line shape fitting algorithm based on voigt profiles and spectral templates from spectra of lipid standards, which automates the analysis of severely overlapped spectral regions and lipid signals with complex coupling patterns. LipSpin provides the most detailed quantification of fatty acid families and choline phospholipids in serum lipid samples by 1H NMR to date. Moreover, analytical and clinical results using LipSpin quantifications conform with other techniques commonly used for lipid analysis.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Fosfatidilcolinas / Biología Computacional / Ácidos Grasos / Espectroscopía de Protones por Resonancia Magnética Tipo de estudio: Guideline / Prognostic_studies Límite: Humans Idioma: En Revista: Anal Chem Año: 2018 Tipo del documento: Article País de afiliación: España Pais de publicación: Estados Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Fosfatidilcolinas / Biología Computacional / Ácidos Grasos / Espectroscopía de Protones por Resonancia Magnética Tipo de estudio: Guideline / Prognostic_studies Límite: Humans Idioma: En Revista: Anal Chem Año: 2018 Tipo del documento: Article País de afiliación: España Pais de publicación: Estados Unidos