The MS-SIM-Tools consist of different modules for automated evaluation of chromatography/MS data. The information in complex chromatograms, e.g. Pyrolysis-GC/MS data, can be used for a wide variety of evaluation procedures. These software modules give access to all information within chromatograms and can be applied for
- chromatogram comparison
- method development
- data preparation for chemometric evaluation
Fields of application are quality control, benchmarking, additive quantification etc.
The software consists of four modules:
Modul FSI (Find Significant Ions)
Module FSI (Find Significant Ions) conducts "total integration" controlled by user adjustments. The comparison option within the FSI module provides nearly all differences between two datasets.
Modul MVA (Multivariate Analysis)
reduces the tedious data preparation for chemometric evaluations drastically. The MVA module extracts the most important information from many different chromatographic/MS data sets and generates an ion list for each data set.
Modul CSM (Create Sim Method)
Module CSM (Create Sim Method)creates a SIM (Single Ion Mode) method automatically, using the ion lists of the FSI and MVA modules. This saves the time consuming editing of all fragments that have to be determined.
Modul ICQ (Ion Calibration Quantification)
Module ICQ (Ion Calibration Quantification)uses the ion lists generated with the modules FSI or MVA for batchwise integration and quantification of many chromatographic data sets. For example, the best suited mass fragment can easily be selected und used for quanitification.