The models that would be generated are then deployed in such a way that can be used in the in-silico design tool in order to evaluate new virtual compounds that have not been measured yet. Some of the predicted properties can also be used in order to rank potential solutions that are derived in the structural elucidation process that cannot be narrow down to a single structure and a Markush solution was obtained by applying the fragmentation analysis.
In addition to the mentioned end-point measurement, Mass-Analytical can also provide the service of model building and trend analysis in order to find biomarkers from lipidomic or metabolomics studies. In this case the user can work together with the Mass-Analytica team to identify first the ions, then the chemical species and the biological pathways that may explain the data. Once this information is found, the team can also help in the definition of the workflows in a production mode to routinely analysis to follow up multiple samples in an automated fashion to classified if they have a certain biological marker or not.