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)
1 Comments
Dec 19, 2018
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Product: SCIEX OS Software
Yes, It' very important to search the accurate structrue libarary rather than an total libarary becasue the identification result will be more accurate. For example, for TCM application, if only search TCM structrues based on formula, it will be more rapid and be more accurate than search the whole structrue of Chemspider.
