Baygi Sadjad Fakouri, Kumar Yashwant, Barupal Dinesh Kumar
Department of Environmental Medicine and Public Health, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA.
Non-communicable Diseases Division, Translational Health Science and Technology Institute, Faridabad, Haryana, 121001, India.
bioRxiv. 2023 May 31:2023.02.09.527886. doi: 10.1101/2023.02.09.527886.
Poor chemical annotation of high-resolution mass spectrometry data limit applications of untargeted metabolomics datasets. Our new software, the Integrated Data Science Laboratory for Metabolomics and Exposomics - Composite Spectra Analysis (IDSL.CSA) R package, generates composite mass spectra libraries from MS1-only data, enabling the chemical annotation of LC/HRMS peaks regardless of the availability of MS2 fragmentation spectra. We demonstrate comparable annotation rates for commonly detected endogenous metabolites in human blood samples using IDSL.CSA libraries versus MS/MS libraries in validation tests. IDSL.CSA can create and search composite spectra libraries from any untargeted metabolomics dataset generated using high-resolution mass spectrometry coupled to liquid or gas chromatography instruments. The cross-applicability of these libraries across independent studies may provide access to new biological insights that may be missed due to the lack of MS2 fragmentation data. The IDSL.CSA package is available in the R CRAN repository at https://cran.r-project.org/package=IDSL.CSA . Detailed documentation and tutorials are provided at https://github.com/idslme/IDSL.CSA .
高分辨率质谱数据的化学注释不完善限制了非靶向代谢组学数据集的应用。我们的新软件，即代谢组学与暴露组学综合数据科学实验室 - 复合光谱分析（IDSL.CSA）R包，可从仅包含MS1的数据生成复合质谱库，从而能够对LC/HRMS峰进行化学注释，而无需考虑MS2碎裂光谱是否可用。在验证测试中，我们使用IDSL.CSA库与MS/MS库，展示了在人类血液样本中常见内源性代谢物具有可比的注释率。IDSL.CSA可以从使用高分辨率质谱与液相或气相色谱仪器生成的任何非靶向代谢组学数据集中创建并搜索复合光谱库。这些库在独立研究中的交叉适用性可能会提供新的生物学见解，而这些见解可能因缺乏MS2碎裂数据而被遗漏。IDSL.CSA包可在R CRAN存储库中获取，网址为https://cran.r-project.org/package=IDSL.CSA 。详细文档和教程可在https://github.com/idslme/IDSL.CSA上获取。
