An Automated Workflow Composition System for Liquid Chromatography–Mass Spectrometry Metabolomics Data Processing

• Published in: Journal of the American Society for Mass Spectrometry 2023-12, Vol.34 (12), p.2857-2863
• Main Authors: Du, Xinsong, Dastmalchi, Farhad, Diller, Matthew A., Brochhausen, Mathias, Garrett, Timothy J., Hogan, William R., Lemas, Dominick J.
• Format: Article
• Language: English
• ISSN: 1044-0305; 1879-1123
• DOI: 10.1021/jasms.3c00248

Liquid chromatography-mass spectrometry (LC-MS) metabolomics studies produce high-dimensional data that must be processed by a complex network of informatics tools to generate analysis-ready data sets. As the first computational step in metabolomics, data processing is increasingly becoming a challenge for researchers to develop customized computational workflows that are applicable for LC-MS metabolomics analysis. Ontology-based automated workflow composition (AWC) systems provide a feasible approach for developing computational workflows that consume high-dimensional molecular data. We used the Automated Pipeline Explorer (APE) to create an AWC for LC-MS metabolomics data processing across three use cases. Our results show that APE predicted 145 data processing workflows across all the three use cases. We identified six traditional workflows and six novel workflows. Through manual review, we found that one-third of novel workflows were executable whereby the data processing function could be completed without obtaining an error. When selecting the top six workflows from each use case, the computational viable rate of our predicted workflows reached 45%. Collectively, our study demonstrates the feasibility of developing an AWC system for LC-MS metabolomics data processing.