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Anal Chem. 2018 Feb 6;90(3):2031-2040. doi: 10.1021/acs.analchem.7b04148. Epub 2018 Jan 17.

LipSpin: A New Bioinformatics Tool for Quantitative 1H NMR Lipid Profiling.

Barrilero R1,2,3, Gil M4, Amigó N1,2,3,4, Dias CB5, Wood LG5, Garg ML5, Ribalta J2,3,6, Heras M2,3,6, Vinaixa M1,3, Correig X1,2,3.

Author information

1
Department of Electronic Engineering, Universitat Rovira i Virgili , Metabolomics Platform, URV, Tarragona, 43007, Spain.
2
Pere Virgili Health Research Institute, IISPV , Reus, 43204, Spain.
3
Centre in Diabetes and Associated Metabolic Disorders (CIBERDEM) , Madrid, 28029, Spain.
4
Biosfer Teslab S.L. , Reus, 43201, Spain.
5
School of Biomedical Sciences and Pharmacy, Faculty of Health and Medicine, University of Newcastle , Callaghan, New South Wales 2308, Australia.
6
Unitat de Recerca en Lípids i Arteriosclerosi, Facultat de Medicina, Universitat Rovira i Virgili , Reus, 43201, Spain.

Abstract

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.

PMID:
29293319
DOI:
10.1021/acs.analchem.7b04148
[Indexed for MEDLINE]

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