Advances in mass spectrometers and computers have made it possible to compare, in seconds, accurate-mass fragmentation data directly against a large database of small molecules. This is the ideal solution for identifying many types of small molecules from MS/MS data: drugs, indigenous metabolites, food adulterants, packaging components, additives, and natural products.
The Rational Numbers searchable database of partitions resides on our server; all you need is your accurate-mass fragmentation data and any web browser.
Using pattern recognition, our simple Excel® Add-In rapidly transforms accurate-mass fragmentation data into a structure-orientated graphical format (Example). Built upon the graphical and computational capabilities of Excel, this Add-In also includes some handy mass spectral functions for Excel.
For a quick overview on how partitioning works, please view our 3 minute MathSpec YouTube Video.