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

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LipSpin: A New Bioinformatics Tool for Quantitative 1H NMR Lipid Profiling
Analytical Chemistry ( IF 6.7 ) Pub Date : 2018-01-17 00:00:00 , DOI: 10.1021/acs.analchem.7b04148
Rubén Barrilero _{1,

2,

3} , Miriam Gil ₄ , Núria Amigó _{1,

2,

3,

4} , Cintia B. Dias ₅ , Lisa G. Wood ₅ , Manohar L. Garg ₅ , Josep Ribalta _{2,

3,

6} , Mercedes Heras _{2,

3,

6} , Maria Vinaixa _{1,

3} , Xavier Correig _{1,

2,

3}

Affiliation

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.

中文翻译：

LipSpin：用于定量¹ H NMR脂质谱分析的新型生物信息学工具

脂质物种之间的结构相似性以及核磁共振（NMR）的低灵敏度和光谱分辨率传统上妨碍了在代谢组学中对复杂生物样品的¹ H NMR脂质谱分析的常规使用，该方法仍主要是手动操作，缺乏可免费获得的生物信息学工具。但是，¹ H NMR脂质谱分析可对主要脂质类别（脂肪酸，甘油脂，磷脂和固醇）和某些单个物种进行快速定量筛选，并已用于多项临床和营养研究，从而改善了风险预测模型。在本文中，我们介绍LipSpin，这是一种免费的开源生物信息学工具，可用于定量¹1 H NMR脂质谱。LipSpin基于voigt轮廓和脂质标准品的光谱模板实施受约束的线形拟合算法，可自动分析严重重叠的光谱区域和具有复杂耦合模式的脂质信号。迄今为止，LipSpin可以通过¹ H NMR对血清脂质样品中的脂肪酸家族和胆碱磷脂进行最详细的定量。此外，使用LipSpin定量的分析和临床结果与脂质分析常用的其他技术一致。

更新日期：2018-01-17

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