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Mass spectrometry coupled with either liquid chromatography (LC-MS) or gas chromatography (GC-MS) has become a popular and powerful technique in metabolomics studies, which aims at comprehensive profiling of all small molecule metabolites (<1500 Da) in biological systems. The global metabolomics technique, also known as untargeted metabolomics, typically generates large datasets with thousands of signals including true biological signals from metabolites as well as noise signals from contaminants and artifacts. Moreover, signal drift and batch effect are frequently encountered in large-scale untargeted metabolomics studies. Computationally intensive processing and analyses are required to handle these issues and generate biologically meaningful results.


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