Intelligent Compound Recognition with ACD/IXCR

Automated Component Detection and Spectral Matching for ACD/MS Workbook Suite

Reduce the time spent on manual interpretation and validation of
GC/MS spectra with ACD/IXCR.

 
Extract analyte ion chromatograms with automated COmponent Detection Algorithms (CODA), eliminating manual interpretation and potential errors

Automate the identification workflow with batch processing
Search NIST and Wiley databases for related spectra. Easily compare possible matches with mirrored spectra

Report results in both Excel and PDF formats, from the tabulated display window

ACD/IXCR is a suite of software tools for Intelligent Compound Recognition, which automates both the deformulation of complex chemical mixtures, environmental and water samples, and the identification of components through spectral matching. Designed to integrate with ACD/MS Workbook Suite, this software provides truly intelligent compound recognition.

  • Automated detection of analyte mass chromatograms and separation from background noise
  • Automated database searching through MSSearch (using either a NIST or other library), with automatic matching of spectra based on similarity
  • Optional access to a variety of Wiley Mass Spectral databases for broader chemical coverage
  • Incorporation of experimental spectra into a searchable database to further speed up future analysis
  • Easy-to-review results; simple reporting to Microsoft® Excel or Adobe® PDF formats
  • User-friendly for analysts, with powerful analytical tools for expert users
  • Supports instruments from all major vendors; see all supported file formats
Vendor Data Format Import Export Extension Comments
ACD/Labs ACD/Labs checkmark checkmark *.spectrus, *.esp
Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems checkmark *.ms, *.yep DAD data and single chromatogram curve are imported also. Splitter available
ChemStation checkmark *.ms Splitter available
LC TOF checkmark *.wiff  
MassHunter (6000 series) checkmark *.bin Entire *.D folder structure should be used. Agilent component requires Microsoft .NET version 2. DAD can be imported (V12) and MS/MS split controlled in newer versions
AB SCIEX Analyst checkmark *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available. UV data not currently imported
checkmark See above LightSight—Spectra are 'pushed' via ACD/Labs (NetCDF)
Analyst QS checkmark *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available
Analyst TF checkmark *.wiff
Applied Biosystems Mariner Data Explorer ASCII LC/MS checkmark *.txt LC-MS data only
Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap checkmark *.yep LC-MS and DAD data
Bruker Compass (accurate mass data) checkmark *.d Entire *.D folder structure should be used. Bruker component requires Microsoft .NET version 3.5. Possible issue noted for MaXis Impact data.
Hitachi LIT-TOF checkmark *.dat Not supported in ACD/Spectrus products
M-8000 and D-7000 checkmark *.msd; *.dad LC-MS and DAD data
JEOL (Japan) JEOL-DX checkmark *.jsp, *.jpf, *.jmc Single mass spectra and chromatogram curves
JEOL K9 checkmark *.spe LC(GC)-MS data
LECO Corporation ChromaTOF-HRT™ for Citius™ (LC) and Pegasus® (GC) HRTs checkmark *.smp GC/MS or LC/MS data; LC/MS with in-source CID provides separate precursor and fragment ion (isCID) channels
MasCom MASPEC II32 Data System MASPEC checkmark *.ms2 Single mass spectra and LC(GC)-MS data
Matlab/Eigenvector Research DSO format checkmark checkmark *.mat Single mass spectra and LC(GC)-MS data
National Institute of Standards and Technology NIST MS Software checkmark *.msp Uses Lib2NIST to convert .msp to supported format (.hpj or .sdf)
NIST SDF Library checkmark *.sdf Splitter available
Shimadzu Corporation LCMS-IT-TOF checkmark *.lcd LC-MS and LC-MSn data only. Requires vendor software on same computer.
GCMSsolution checkmark *.qgd GC-MS data (v11)
LCMSsolution checkmark *.qld DAD data and single chromatogram curve are also imported. May require vendor software on same computer
Thermo Scientific Xcalibur checkmark *.raw Data splitting by Scan Filter parameters is available; format is supported only for Windows NT 4.0, Windows 2000, Windows XP, and Windows 7. Splitter available, to v2.2
Finnigan ICIS II checkmark *.dat Splitter available
Galactic checkmark *.spc Export is available for single MS only
Unidata netCDF checkmark *.cdf, *.nc Splitter available
Varian, Inc. 1200 checkmark *.dat Splitter available
XMS checkmark *.xms, *.sms Splitter available
Saturn 2000 checkmark *.sms Splitter available
Waters Corporation MassLynx checkmark *.raw All files in the folder containing the _functns.inf file are necessary for data import. Splitter available
Micromass OpenLynx checkmark *.rpt Splitter available
Millennium32 (2D and 3D PDA data) checkmark "Connect to" ability available
Empower (2D and 3D PDA data) and Empower 2 (2D and 3D PDA data) checkmark "Connect to" ability available
Empower (3D MS data) checkmark LC-MS data only
Open Source ASCII checkmark checkmark *.txt Single MS only
JCAMP checkmark checkmark *.dx, *.jdx Splitter available
mzML checkmark checkmark
netCDF checkmark checkmark *.cdf, *.nc Single MS and LC(GC)-MS data

Full Description of Features