Compound identification Analytics: Categorized structural database (ChemSpider or self-create in house library)


Challenges: A single chemical formula will be searched against the entire database resulting in hundreds of possible candidates. After which, the user has to manually eyeball for the correct compound. User is unable to create their own in-house structural database within the SCIEX OS. On Waters QI & Thermo CD, the database is already segmented based on basic sample information.  Objective: Increase the searching speed and accuracy Reduce manual workalod Allow customer build inhouse structure database Requirments: Categorize Chemspider database to HMDB/Natural product/PubChem/MassBank/TCM Able to create own structual database Able to select specific databases to be searched against (manually or fully automated searching)
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    0 Comments Dec 20, 2018 35 Views Product: SCIEX OS Software