Our new technology Chemical Structure Identification based on Differential Mass Spectra (CSI-Diff-ms) related to the recently interdisciplinary field "differential mass spectrometry", increase the efficiency of two chemical investigation methods, the mass spectrometry and the computational chemistry, in order to provide a new and revolutionary method used to identify:
the chemical structure of isomer substances with similar mass spectra
the best mathematical model, selected from a number of proposed mathematical models, that describe the kinetics and the thermodynamics of the ionization-fragmentation process inside the mass spectrometry system
the best set of heat of formation or activation energy for the analyzed fragmentations, selected from a number of proposed sets calculated with various quantum chemical calculations methods
the mass spectrum for a given substance or all mass spectra related to similar substances inside a complex MS measurement with multiple scans using a reference mass spectrum
Our technology and software CSI-Diff-ms establish the correlation between the experimental data obtained through mass spectrometry with theoretical dates offered by computational chemistry for substances with extremely similarly structures, like isomers, and allows the identification of isomer substances based on mass spectra processing. The usage of external databases with etalon spectra is not needed.
CSI-Diff-ms is a product that allows you to access the full power of "differential mass spectrometry" and includes tools for mass spectra correction, analysis and correlation used to identify the chemical structure of isomer substances.
For more details on CSI-Diff-ms see the products pages.
A major objective of CSI-Diff-ms has been to be simple to use, including powerful graphical features, running on various operating systems and to provide a fast way for the identification of isomer structures without usage of databases with etalon mass spectra.