Are you open to a new approach for identifying unknown compounds?
If accurate 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 may be related to each other. This pattern recognition software tool, 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.
See thousands of examples here, searchable by their Pubchem Compound Identifiers. Dan's book describes the theory of "partitioning" and how this novel approach has been implemented. This book is available on your local 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 more detailed view of how the Excel Add-In can help you to identify unknown analytes, please watch three short youtube videos. These videos are not examples of reference standards where the solution was already known. These are unknown analytes that have been tentatively identified with our Excel Add-In tools. A very simple example is the identification of a fungicide metabolite. The second example describes how an unknown analyte in a surface water sample was identified using our Excel Add-In with substructure searching of the Pubchem database: Subfragments and Substructures. The third video is the tentative identification of the atrazine derivative called "atrazine-deamin".