Bizzarri Daniele, Reinders Marcel J T, Beekman Marian, Slagboom P Eline, van den Akker Erik B
Molecular Epidemiology, Department of Biomedical Data Science, Leiden University Medical Center, 2333 ZC Leiden, The Netherlands.
Leiden Computational Biology Center, Department of Biomedical Data Science, Leiden University Medical Center, 2333 ZC Leiden, The Netherlands.
Metabolites. 2023 Nov 30;13(12):1181. doi: 10.3390/metabo13121181.
H-NMR metabolomics data is increasingly used to track health and disease. Nightingale Health, a major supplier of H-NMR metabolomics, has recently updated the quantification strategy to further align with clinical standards. Such updates, however, might influence backward replicability, particularly affecting studies with repeated measures. Using data from BBMRI-NL consortium (~28,000 samples from 28 cohorts), we compared Nightingale data, originally released in 2014 and 2016, with a re-quantified version released in 2020, of which both versions were based on the same NMR spectra. Apart from two discontinued and twenty-three new analytes, we generally observe a high concordance between quantification versions with 73 out of 222 (33%) analytes showing a mean ρ > 0.9 across all cohorts. Conversely, five analytes consistently showed lower Spearman's correlations (ρ < 0.7) between versions, namely acetoacetate, LDL-L, saturated fatty acids, S-HDL-C, and sphingomyelins. Furthermore, previously trained multi-analyte scores, such as or , might be particularly sensitive to platform changes. Whereas replicated well, the score had to be retrained due to use of discontinued analytes. Notably, both scores in the re-quantified data recapitulated mortality associations observed previously. Concluding, we urge caution in utilizing different platform versions to avoid mixing analytes, having different units, or simply being discontinued.
氢核磁共振代谢组学数据越来越多地用于追踪健康与疾病状况。氢核磁共振代谢组学的主要供应商夜莺健康公司最近更新了定量策略，以进一步符合临床标准。然而，此类更新可能会影响向后的可重复性，尤其会影响那些采用重复测量的研究。我们利用生物银行和生物分子资源研究基础设施 - 荷兰（BBMRI-NL）联盟的数据（来自28个队列的约28000个样本），将最初于2014年和2016年发布的夜莺健康公司的数据，与2020年发布的重新定量版本的数据进行了比较，这两个版本均基于相同的核磁共振光谱。除了两种不再使用的分析物和二十三种新的分析物外，我们总体上观察到定量版本之间具有高度一致性，在所有队列中，222种分析物中有73种（33%）的平均相关系数ρ>0.9。相反，有五种分析物在不同版本之间始终显示出较低的斯皮尔曼相关性（ρ<0.7），即乙酰乙酸、低密度脂蛋白 - L、饱和脂肪酸、S - 高密度脂蛋白 - C和鞘磷脂。此外，先前训练的多分析物评分，如 或 ，可能对平台变化特别敏感。虽然 能够很好地重现结果，但由于使用了不再使用的分析物， 评分必须重新训练。值得注意的是，重新定量数据中的这两种评分都重现了先前观察到的死亡率关联。总之，我们敦促在使用不同平台版本时要谨慎，以避免混合使用具有不同单位或已停用的分析物。
