Metabolomics‐based approach for ranking the candidate structures of unidentified peaks in capillary electrophoresis time‐of‐flight mass spectrometry | Zendy

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Metabolomics‐based approach for ranking the candidate structures of unidentified peaks in capillary electrophoresis time‐of‐flight mass spectrometry

Publication year - 2017

Publication title -

electrophoresis

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.666

H-Index - 158

eISSN - 1522-2683

pISSN - 0173-0835

DOI - 10.1002/elps.201770051

Subject(s) - ranking (information retrieval) , mass spectrometry , capillary electrophoresis , computer science , similarity (geometry) , metabolomics , cover (algebra) , information retrieval , chromatography , chemistry , computational biology , data mining , artificial intelligence , biology , engineering , image (mathematics) , mechanical engineering

Hiroyuki Yamamoto and Kazunori Sasaki Electrophoresis 2017, 38 , 1051–1057. DOI: 10.1002/elps.201600328 The cover picture shows a concept of our computational procedure. The first step involves searching “precursor/product metabolites” (the arrow in the left side). In the second step, candidate structures for the unidentified peak are searched against the database using a molecular formula (the arrow in the right side). These structures are then ranked by structural similarity against precursor/product metabolites and candidate structures. Finally, we can identify the structure of the unidentified peak (the robot arm in the center). © Hiroko Uchida.

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