Model Building


Model Building

Mass Analytica offers also the service to generate models based on the data obtained from the analysis done in the WebMetabase, WebChembase or WebQuant modules that can be used to predict chromatographic properties like retention time, column separation capability, compound properties like the collision cross section or compound fragmentation, ADME measured properties like clearance, enzyme inhibition, permeability, protein binding, etc… 

All the models can be based on the data measured in the Oniro system and the model building service also can be used to set up a monitoring system in order to compare the measured end points with the predicted ones. This analysis can show if the properties for the newly measured compounds are in the same chemical and/or biological space. In case that the new compound covers a new space, the service can also set up an automatic model update system as well as a system to obtain local models for a selected series of compounds. 

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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.