Chemist wants software that uses principles of organic chemistry and physical chemistry to predict chemical bond energies, and use these to predict molecular fragmentation.

"I work in the analytical chemistry field.

We have difficulty identifying unknown molecules in many of our samples, even when we use a device called a mass spectrometer.

A good software program that would help us would be able to quickly identify molecules based on their fragmentation signatures (something called 'tandem-MS' or 'MS/MS'). In theory, the fragmentation of molecules is highly diagnostic and specific. However, we only can identify molecules that have fragmentation information (mass spectra) in publicly accessible databases and libraries.

It would be enormously helpful to be able to have a software program that uses principles of organic chemistry and physical chemistry to predict chemical bond energies, and use these to predict molecular fragmentation. Additionally, it would be super helpful to have the software recognize special circumstances in which typical molecule fragmentation rules wouldn't apply (e.g. neutral loss of CO2 during fragmentation due to "McLaffery-like" rearrangements involving carboxylic acids and accessible hydrogen atoms positioned near electrophilic functional groups).

This software would easily be worth $30,000 to our research group, but larger companies, such as Thermo Electron, Agilent, and Bruker Daltonics would probably pay $100,000's to $1 millions for such software if it worked reliably as it would solve a long-standing challenge in our field of chemistry. I would be interested in speaking to a software developer if they truly believe that they could create such a tool. However, they would first need to review several of the existing tools that chemoinformaticians have already attempted to develop, as this is an enormous challenge and most academic tools to-date are subpar."