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Chemical structure-based small molecule targeting

Apex software is designed to answer a simple question: Is my molecule in my sample?  By comparing spectral features predicted from molecular structure with experimental MS and MS/MS data, Apex can quickly analyze entire datasets to determine which of a set of structures is present in the sample.  Application areas include metabolite ID, combinatorial library deconvolution, confirmation of synthesis, target compound analysis, competitive drug binding assays, or any other structure confirmation application

 

Vendor formats

  • Agilent Technologies - Ion Trap, LC/MSD, ChemStation, Mass Hunter
  • AB Sciex - Analyst, Analyst-QS, Data Explorer
  • Bruker Daltronics - Compass, XMASS
  • Jeol - Mass Center (TOF), QMS1000
  • NHMFL/Florida State University - MIDAS
  • Shimadzu Biotech - LCMS-IT-TOF
  • Thermo Scientific - Xcalibur
  • Waters - MassLynx

Features

  • Raw data import from most vendor formats
  • Structure import from MOL and SDF files
  • Support for combined MS and MS/MS experiments
  • Simultanious use of + / - polarities
  • Full support for high resolution and mass accuracy measurements
  • Support multiple adducts, neutral losses, oligomers, multiple charge states.

MS Plugin for Mestrelab's Mnova Suite

In partnership with Mestrelab Research, Sierra has reached a frution with the release of the new Mnova MS plugin for Mestrelab's widely acclaimed Mnova software suite. More info

   

Polymerix

The leading software for polymer molecular weight measurement by Mass Spectrometry
The standard for characterizing homopolymer and copolymer molecular weight distribution, polydispersity and mixture deconvolution. Composition and deconvolution of homopolymers and copolymer mixtures including Mn, Mw, Mz, PD, DPn, DPw, DPz values

Vendor formats

as above plus

  • XML - mzXML, mzData
  • ASCII - Peak m/z-intensity

Composer

World-class software for Petroleomics data analysis and visualization.

What's in an oil drop? Explore by clicking on the picture

More info.


DXMS

Automated data reduction and analysis for Hydrogen-Deuterium Exchange Mass Spectromery.

DXMS automates the tedious process of finding and determining peptide deuteration levels in complex LC/MS datasets.  Developed for and licensed from the University of California at San Diego and used by leading researchers in protein structure, binding, and interaction, DXMS is the only commercially-available and supported product in this field.

H/D exchange instrument soon available from Biomotif

Features

  • Raw data import from vendor formats (above)
  • Proteine sequence import from FASTA and Swiss-Prot files
  • Peptide identification import from SEQUEST result files
  • Ability to track an unlimited number of peptides across multiple pools and experiments
  • Automated location and refinement of peptide elution profiles
  • Automated determination of peptide isotopic envelopes and centeroids
  • Support for on-exchange and off exchange with EX2 kinetics
  • Batch mode processing of multiple timepoint experiments

Chemalys 2010-01-29

 

 

Chemalys is offering software for handling of Mass Spectrometry & NMR data, but also for lab-data and bioinformatics.

Chemalys Scientific AB
P.O. Box 100
SE-137 25 Dalarö
Sweden

Phone: +46-8 74 120 74
Fax: +46-8 74 120 74
E-mail: info@chemalys.com