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Combinatorial prediction of hypothetical metabolites from promiscuous enzyme reactions, using the Biochemical Network Integrated Network Explorer (BNICE) method.
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25 Ridder, L., van der Hooft, J.J.J., Verhoeven, S., de Vos, R.C.H., Bino, R.J., Vervoort, J., Automatic chemical structure annotation of an LC–MS(n) based metabolic profile from green tea. Anal Chem 85 (2013), 6033–6040.
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Searching molecular structure databases with tandem mass spectra using CSI:FingerID
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Introduces CSI:FingerID that predicts the molecular fingerprint of an unknown compound, given its tandem mass spectrum. Uses fragmentation trees and machine learning.
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Precursor paper for CSI:FingerID, introduces the methodic basis.
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Shen, H.1
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31
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84866437252
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Metabolite identification and molecular fingerprint prediction via machine learning
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Introduces FingerID that predicts the molecular fingerprint of an unknown compound; precursor method of CSI:Finger.
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32 Schymanski, E.L., Gallampois, C.M.J., Krauss, M., Meringer, M., Neumann, S., Schulze, T., Wolf, S., Brack, W., Consensus structure elucidation combining GC/EI-MS, structure generation and calculated properties. Anal Chem 84 (2012), 3287–3295.
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Epub ahead of print Review covering: candidate molecular structure generation, competitive fragmentation modeling, molecular fingerprint prediction, methods evaluation.
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Hufsky, F.1
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Some fundamentals of computational methods evaluation.
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