4.8 Article

Finding Correspondence between Metabolomic Features in Untargeted Liquid Chromatography-Mass Spectrometry Metabolomics Datasets

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metabCombiner: Paired Untargeted LC-HRMS Metabolomics Feature Matching and Concatenation of Disparately Acquired Data Sets

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Summary: LC-HRMS experiments can detect thousands of compounds, but only a small fraction of them are usually identified. Traditional data processing pipelines often face difficulties in aligning features from datasets acquired under nonidentical conditions, especially due to significant alterations in chromatographic retention times. In this study, metabCombiner is introduced as a computational pipeline that can match known and unknown features in LC-MS data sets, aiding in collaborative compound identification efforts and enabling meta-analyses of expanded data sets.

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