通过气相色谱-质谱仪对大规模非目标代谢进行Denoising自编码器规范化
Ying Zhang1, Sili Fan1, Gert Wohlgemuth1
1West Coast Metabolomics Center, UC Davis, 451 Health Sciences Drive, Davis, CA 95616, USA.
Metabolites
|August 25, 2023
概括
大规模气色谱-质谱 (GC-MS) 代谢学中的系统性错误阻碍了生物标志物的发现. 一种新方法SERDA显著提高了数据规范化精度,超过了流行病学研究的现有技术.
科学领域:
- 代谢学 代谢学 代谢学
- 流行病学 流行病学
- 分析化学 分析化学
背景情况:
- 大规模的代谢学分析对于流行病学中的生物标志物发现至关重要.
- 仪器信号漂移会导致系统错误,特别是在基于衍生性的GC-MS中.
- 有效的规范化对于高通量研究的可靠结果至关重要.
研究的目的:
- 为了比较大规模GC-MS人类血代谢学的正常化方法.
- 为应对流行病学生物标志物研究中的系统错误所带来的挑战.
- 开发和验证一种新的规范化方法,以提高数据准确性.
主要方法:
- 内部标准,基于总和的规范化和机器学习 (SERRF) 算法的比较.
- 开发一种新的基于深度学习的方法:通过Denoising Autoencoder (SERDA) 来减少系统错误.
- 在1.2年内使用超过4000个人体血样本,QC样本和商业血池进行验证.
主要成果:
- 内部标准和基于总量的规范化未能达到<30%的中位精度.
- 在训练数据上,SERRF算法达到19%的中位精度,但在验证数据上达到34%的RSD.
- 在QC培训中,SERDA将SD中位数降低到16%,在独立验证样本中实现了19%的RSD.
结论:
- 在大型GC-MS代谢学中,SERDA显著提高了正常化精度.
- 与SERRF和总和规范化相比,开发的SERDA方法提供了更高的性能.
- 塞尔达有效地解决了技术错误,使得在流行病学研究中能够更可靠地发现生物标志物.
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