Automated metabolite identification from biological fluid 1H NMR spectra
Automated metabolite identification from biological fluid 1H NMR spectra
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DOI：
10.1007/s11306-017-1286-8
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发表时间：
2017-12-01
期刊：
影响因子：
3.6
通讯作者：
Cavouras, Dionisis
中科院分区：
文献类型：
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作者：
Filntisi, Arianna;Fotakis, Charalambos;Cavouras, Dionisis
由于生物基质的复杂性，利用核磁共振（NMR）光谱鉴定生物样品中的代谢物是一项具有挑战性的任务。本文介绍了一种新的基于人类代谢组数据库（Human Metabolome Database）的1h -1 NMR谱中代谢物的自动鉴定方法。方法方法学方案包括预处理、数据还原、代谢物筛选和组合选择。结果所提出的方案已在：(a)氨基酸混合物，(b)加有氨基酸混合物的血清样本，(c) 20个血清，(d) 20个人羊水样本，(e) 160个公开数据库中的血清样本的1D H-1 NMR光谱上进行了测试。该方法方案与广泛使用的软件工具进行了比较，在代谢物的正确分配方面表现出良好的性能。结论该方法可实现H-1-NMR谱峰的自动识别，具有较高的准确性和较少的人为干预，在代谢谱分析中具有广泛的应用前景。
Introduction Metabolite identification in biological samples using Nuclear Magnetic Resonance (NMR) spectra is a challenging task due to the complexity of the biological matrices.Objectives This paper introduces a new, automated computational scheme for the identification of metabolites in 1D H-1 NMR spectra based on the Human Metabolome Database.Methods The methodological scheme comprises of the sequential application of preprocessing, data reduction, metabolite screening and combination selection.Results The proposed scheme has been tested on the 1D H-1 NMR spectra of: (a) an amino acid mixture, (b) a serum sample spiked with the amino acid mixture, (c) 20 blood serum, (d) 20 human amniotic fluid samples, (e) 160 serum samples from publicly available database. The methodological scheme was compared against widely used software tools, exhibiting good performance in terms of correct assignment of the metabolites.Conclusions This new robust scheme accomplishes to automatically identify peak resonances in H-1-NMR spectra with high accuracy and less human intervention with a wide range of applications in metabolic profiling.