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

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 deta...

Authors:   Rubén Barrilero; Miriam Gil; Núria Amigó; Cintia B. Dias; Lisa G. Wood; Manohar L. Garg; Josep Ribalta; Mercedes Heras; Maria Vinaixa; Xavier Correig
Journal:   Analytical Chemistry
Year:   2018
DOI:   10.1021/acs.analchem.7b04148
Publication date:   17-Jan-2018
Facts, background information, dossiers
  • prediction models
  • phospholipids
  • metabolomics
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