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SimMet®


Upgrades

SimMet® 2.30 Released

SimMet now supports the following:

  • SimMet database now accommodates 68,459 metabolite species from various biological sources such as Humans, E.coli.

SimMet® 2.20 Released

SimMet now supports the following:

  • Well organized report to include CAS Registry Number, P-value and Max. fold change, to provide more in-depth information on prime metabolites.
  • Fixes to reported issues.

SimMet® 2.10 Released

The new version includes the following enhancements:

SimMet has now incorporated an improved peak picking and peak detection algorithm allowing faster processing of LC-MS and MS/MS data. The new proprietary algorithm enables the program to perform peak detection and molecular feature finding for any raw data file at least 3 times faster than the previous versions of the program while ensuring important compounds and their molecular features are not missed out.

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.

SimMet® 1.50 Released

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.

SimMet® 1.10 Released

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.



Robust Relational Metabolite Database

The SimMet database includes 68,459 metabolite species from various biological sources such as Humans, E.coli. and supports 2,34,284 MS/MS spectra with 354 adducts for 9,390 metabolites from NIST MS/MS databases. Additional biological information such as metabolite common name, systematic name, mass, composition and links to the other databases are also made available for easy reference.

SimMet® offers accurate identification of metabolites by matching observed MS/MS spectra against standard MS/MS spectra of metabolites.

Support for Multiple File Formats

SimMet® accepts experimental mass spectrometry data in standard file formats such as .txt, .xls, .mzData and .mzXML. It can read Thermo Scientific (*.raw) and SCIEX (*.wiff) and Bruker Corporation's (.baf, .yep and .fid) native data files. The program is capable of importing data from complete chromatographic runs i.e up to 200,000 scans.

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  • Robust Relational Metabolite Database
  • Support for Multiple File Formats
  • LC-MS and MS/MS Data Processing
  • High Throughput MS and MS/MS Data Analysis
  • Differential Metabolomics for Biological Samples
  • Quantitative Metabolomics
  • Mass Spectra Annotation with Identified Metabolite

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