is a privately held company based in the Chicago area.
With NMR and IR, different functional groups are distinguishable by characteristic chemical shifts and wavenumbers and so identical functional groups with differing neighboring substituents still give distinguishable signals. Mass spectra, unlike NMR and IR spectra, have no frame of reference. Each fragment mass has to be interpreted in the context of the other fragment masses.
MathSpec has developed a simple, Excel-based tool to help chemists identify unknown analytes:
- It works on almost all MS/MS spectra that have some precursor ion intensity left.
- It is very easy to learn if you are already familiar with using Microsoft Excel.
- It is reasonably priced.