Metabolic biomarker data quantified by nuclear magnetic resonance (NMR) spectroscopy has recently become available in UK Biobank. Here, we describe procedures for quality control and removal of technical variation for this biomarker data, comprising 249 circulating metabolites, lipids, and lipoprotein sub-fractions on approximately 121,000 participants. We identify and characterise technical and biological factors associated with individual biomarkers and find that linear effects on individual biomarkers can combine in a non-linear fashion for 61 composite biomarkers and 81 biomarker ratios. We create an R package, ukbnmr, for extracting and normalising the metabolic biomarker data, then use ukbnmr to remove unwanted variation from the UK Biobank data. We make available code for re-deriving the 61 composite biomarkers and 81 ratios, and for further derivation of 76 additional biomarker ratios of potential biological significance. Finally, we demonstrate that removal of technical variation leads to increased signal for genetic and epidemiological studies of the NMR metabolic biomarkers in UK Biobank.

中文翻译：

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在约 120,000 名英国生物银行参与者中，质量控制和消除 NMR 代谢生物标志物数据的技术变化

通过核磁共振 (NMR) 光谱量化的代谢生物标志物数据最近已在 UK Biobank 中可用。在这里，我们描述了此生物标志物数据的质量控制和消除技术变异的程序，包括大约 121,000 名参与者的 249 种循环代谢物、脂质和脂蛋白亚组分。我们识别和表征与个体生物标志物相关的技术和生物因素，并发现对个体生物标志物的线性影响可以以非线性方式结合 61 种复合生物标志物和 81 种生物标志物比率。我们创建了一个 R 包 ukbnmr，用于提取和标准化代谢生物标志物数据，然后使用 ukbnmr 从英国生物银行数据中去除不需要的变化。我们提供用于重新推导 61 个复合生物标志物和 81 个比率的代码，并进一步推导出 76 个具有潜在生物学意义的其他生物标志物比率。最后，我们证明了去除技术变异会增加 UK Biobank 中 NMR 代谢生物标志物的遗传和流行病学研究的信号。