Upgrades

SimMet® 2.00 Released

The new version includes the following enhancements:

Even more accurate identification of metabolites by matching observed MS/MS spectra against standard MS/MS spectra of metabolites.
SimMet supports 2,34,284 MS/MS spectra for 9,345 metabolites and 354 adducts from NIST MS/MS database.
Intuitive graphical interpretation of metabolite profiles using pie and bar charts.
Comparative analysis of metabolite profiles across samples using frequency tables.
Annotated mass spectra with the identified metabolites and their fragments ions.
Mirror plot comparing observed with standard spectra of the identified metabolites.

This version includes the following enhancements:

Improved algorithm for noise data reduction and filters to remove redundant peaks from aligned peaklists.
Support for statistical analysis such as ANOVA, t-test and fold change.
Enhanced user interface for better visualization of raw data, statistical analysis results, peaklists, identified metabolites and annotated spectra, all in a single workspace.
Color coded scan names for which metabolites were identified.
Comprehensive visualization of raw/processed data using TIC, XIC and mass spectra.
Much higher throughput in performing database searches.

The new version supports the following:

Lightening fast loading of raw data files.
Batch peak detection and picking for 200 raw data files.
Templates can now be created for running high throughput searches using a defined set of search parameters.
Intensities/abundance for missing peaks can now be filled using retention time and m/z information from aligned peaks.