Do you have the need to know exactly which isomer of a substance which you already identified using your standard library search methods is present in the analyzed MS measurement?

Do you have the need to quantify the differences between isomer mass spectra?

Do you have the need to find quickly a specific scan, which match with a predefined similarity an available mass spectrum, from a complex MS measurement including a large number of scans?

Do you have the need to analyze the kinetics and the thermodynamics of the ionization-fragmentation process inside the mass spectrometry system for your substance of choice?

Do you have the need to verify your set of heat of formation or activation energy for the analyzed fragmentations and fine tune your calculation methods?

If you answer one of these questions with yes, then welcome to CSI-Diff-ms.

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.