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MetExpert is an expert system to assist users with limited expertise in informatics to interpret GCMS data for metabolite identification without querying spectral databases
Features
- MetExpert performs in silico derivatization to increase the searchable chemical space of existing molecular structure databases
- MetExpert employs machine learning techniques for the prediction of retention indices and molecular substructures
- MetExpert prioritizes the candidate molecules using orthogonal dataset through a streamlined, automated pipeline
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