MathSpec Software - How it works. Mass spectral fragment ions can be viewed as groups of smaller subfragments. The masses of subfragments can be calculated from the masses and mass differences of the fragment ions.  We then find subfragment masses that sum up to the molecular mass of the precursor ion (partitions of the molecular weight). The best partitions also have subsets of these subfragment masses that can account for the most intense fragment ions.  Accurate-mass fragmentation data is required to use this approach.

 1. Our Rational Numbers Excel Add-In is a tool to help identify small molecules, even molecules that are not found in chemical databases. To demonstrate how the Excel Add-In can help you to identify your unknown analytes, please watch our 222 sec introductory video: "Start Working Mass-Backwards".  The Add-in also generates color-coded isotope patterns.  For a complete description, click on "Features" above.

2. Similar Partition Screening software that screens for 240000 common compounds, determines adducts (e.g. Na+, NH4+, H+), subtracts blanks, and summarizes all of your LCMS data for directly importing into Microsoft Access (or any SQL database), is launched as a "server" from our AMI on Amazon AWS whenever you want to use SPS. There are no high upfront costs or subscriptions, and it comes with a 14-day free trial.

3. (Coming soon!)  Rational Numbers Mutually Exclusive Partitioning (MEP) is a new application that is also launched as a "server"  on Amazon AWS whenever you want to use this application. Like the Excel Add-In, it finds modular structures, but then it compares these modular structures directly to all small molecules in the Pubchem Compound database that have a very similar exact mass. "Mutually Exclusive Partitioning"