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.
Our founder, Dr. Daniel L. Sweeney, the author of "Mass Spectrometry by the Numbers" (available on Amazon), is a mass spectrometrist who believes that fragmentation data should be interpreted by viewing small molecules as mathematical partitions of the molecular weight. Partitioning allows fragment masses to be interpreted in the context of other masses in the spectrum. Rather than using fragmentation rules (and thus working backwards from the answer), our Excel Add-in applies mathematics and statistics directly to accurate-mass fragmentation data.
By incorporating partitioning into an Excel Add-In, MathSpec has developed a simple, low-cost tool to help mass spectrometrists identify unknown analytes.