Ever wish that
there was a large MS/MS library to help identify unknown compounds
observed by LCMS? That would make identification by LCMS as easy
Our company has developed a pattern matching approach that compares
accurate-mass fragmentation data directly against a large database
of small molecules (represented as "rows" of mathematical partitions) to find
matching compounds. Traditional mass spectral libraries are no longer
needed. Advances in mass spectrometers and computers have made this
breakthrough possible. This is the ideal solution for identifying
many types of small molecules: 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. See Pattern Matching.
In the battle between numbers and humans, we just launched a simple Excel® Add-In that is a great tool for identifying natural products, impurities, reaction by-products, and metabolites. Traditional mass-intensity graphs date back to the 1940s when spectra were recorded on light pen recorders. Today this Excel Add-In rapidly transforms accurate-mass fragmentation data into a structure-orientated graphical format. Built upon the graphical and computational capabilities of Excel, this Add-In costs little more than the price of an HPLC column. The Add-In also includes some handy mass spectral functions for Excel. To see how pattern recognition works, please check Pattern Recognition.
View a comparison of mass spectral data sets analyzed with both the Rational Numbers Excel Add-In and the Rational Numbers Search software here, but note that the interactive mass spectral functions in the Excel Add-In are disabled in these examples. For a quick overview of Rational Numbers™ pattern matching and pattern recognition software, please view all of our MathSpec YouTube Videos