Have you ever wondered why there was no systematic approach for identifying unknown compounds from a mass spectrum? 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.
Are you open to new approaches? 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 the fragment ions are related to each other. (See the Leucine-Enkephalin example below.) This pattern recognition software, now available as a simple and economical Excel® Add-In, uses the power of mathematics to rapidly transform accurate-mass fragmentation data into a structure-orientated graphical format. Dan's new book describes the theory of "partitioning" and how this novel approach was implemented as a simple Excel Add-In. This book is available on the Amazon website: "Mass Spectrometry by the Numbers".
The Excel Add-In also includes mass spectrometric functions such as mass(), RDBE(), IsoCalc(), and Baserate() that are active in any Excel workbook, and hyperlinks to both the CompTox Chemistry Dashboard and Pubchem Compound. Also included is our new high resolution isotope calculator worksheet that plots the isotope distributions in color based on the selected resolution setting. (Isotope Worksheet).
For a quick overview on how the Excel Add-In works, please view our 3 minute MathSpec YouTube Video.
Have a huge number of spectra to analyze? For a very reasonable cost, you can rapidly screen very complex samples. This is especially useful for food safety and environmental applications, but it can also be used with our Excel Add-in to decentralize data analysis in central service laboratories. A brief description is attached here: "Partition Searching"