You have a high quality accurate-mass MS/MS spectrum of an unknown compound. If you have very little background information, is there a systematic approach that can be used to help identify that compound?
Mass spectra, unlike NMR and IR spectra, have no frame of reference. Each fragment mass has to be interpreted in the context of other masses. If accurate mass fragmentation data is available in your laboratory, our patented pattern recognition software allows you to visualize your unknown molecule as being composed of underlying small "subfragments" that show how fragment ions are related to each other. The pattern recognition software, now available as a simple Excel® Add-In, rapidly transforms accurate-mass fragmentation data into a structure-orientated graphical format (Example).
A new high resolution isotope calculator worksheet, included in the Excel Add-In, tabulates the expected masses of all combinations of first and second isotopes. The isotopic patterns are then plotted in color in a normal distribution based on the selected resolution setting. To view a plot, select an isotope worksheet in the above example.
By building upon the graphical and computational capabilities of Excel, the Add-In can be offered at a very reasonable price. The Add-In also includes some very useful mass spectral functions for Excel that fill down and across like any other Excel function. This Excel Add-In is so simple to learn that the user manual is a single Excel worksheet available in six languages.
For a quick overview on how the Excel Add-In works, please view our 3 minute MathSpec YouTube Video.