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ACD/ChemAnalytical Workbook MS Functionality

Confirm correspondence between proposed structures and experimental MS spectra using confirmatory/fragment ions and MS Match values
Confirm correspondence between proposed structures and experimental MS spectra using confirmatory/fragment ions and MS Match values

ACD/ChemAnalytical Workbook is a multi-technique analytical data processing and interpretation application that provides a number of capabilities specific to those working with mass spectrometry techniques (LC/UV/MS, GC/MS). ChemAnalytical Workbook provides a single common interface to process and interpret MS data, UV data, and data from any other associated detectors.

Processing & Interpretation

Assisted Chemical Structure Confirmation

Add a structure, an elemental composition, or a mass into the Table of Components to automatically extract a relevant mass chromatogram, or assign a peak to generate a mass spectrum. Color-coded MS match categories (Excellent, Good, & Poor) indicate the consistency of monoisotopic and isotope peaks with the experimental data, helping to confirm compound structures.

Spectral Library Searching

The ability to store, search, and view processed and interpreted analytical data through ChemAnalytical Workbook extends knowledge-sharing to the desktop of every scientist. Create and search comprehensive in-house databases, as well as various commercial libraries. Processing and interpretation tools allow analytical data created and stored by colleagues to be re-examined, to help answer new questions.

Expand the compound identification capabilities of ChemAnalytical Workbook with 3rd party spectral libraries compatible with ACD/Labs software.

LC/UV/MS Processing in Open-Access Laboratories

In open-access, or walk-up, environments, ChemAnalytical Workbook can combine "live" data processing with open-access report viewing for more confident compound confirmation. Learn more

Complete list of supported file formats for all products.


Vendor Data Format Extension Comments
ACD/Labs ACD/Spectrus
ACD/SpecManager
*.spectrus, *.esp  
Agilent 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep DAD data and single wavelength chromatograms. Splitter available
ChemStation *.ms Splitter available
LC TOF *.wiff  
MassHunter (6000 series) *.bin Entire *.D folder should be used. Agilent component requires Microsoft .NET version 2. DAD can be imported and MS/MS split controlled.
OpenLab Rev. C.01.07, C.01.08, C.01.09 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
Applied Biosystems Mariner Data Explorer ASCII LC/MS *.txt LC-MS data only
Bruker and Agilent Agilent or Bruker LC/MS Ion Trap *.yep LC-MS and DAD data
Bruker Compass (accurate mass data) *.d Entire *.D folder should be used. Bruker component requires Microsoft .NET version 3.5. Possible issue noted for MaXis Impact data.
Hitachi LIT–TOF *.dat Import no longer supported
M–8000 and D–7000 *.msd; *.dad LC-MS and DAD data
JEOL (Japan) JEOL-DX *.jsp, *.jpf, *.jmc Single mass spectra and chromatogram curves
JEOL K9 *.spe LC(GC)-MS data
JEOL XMS *.dat GC-MS data
LECO Corporation ChromaTOF-HRT™ for Citius™ (LC) and Pegasus® (GC) HRTs *.smp GC/MS or LC/MS data; LC/MS with in-source CID provides separate precursor and fragment ion (isCID) channels; LECO GC-TOF MS data is supported.
Matlab/Eigenvector Research DSO format a *.mat Single mass spectra and LC(GC)-MS data
National Institute of Standards and Technology NIST MS Software *.msp Uses Lib2NIST to convert .msp to supported format (.hpj or .sdf)
NIST SDF Library *.sdf Splitter available
Open Source ASCII a *.txt Single MS only
JCAMP a *.dx, *.jdx Splitter available
mzML    
netCDF a *.cdf, *.nc Single MS and LC(GC)-MS data
PerkinElmer TOFData *.tofdata*  
TOFData Centroid *.tofline  
SCIEX PE SCIEX API to Piff *.~pi, *.~piff  
SCIEX Analyst *.wiff, *.wiff.scan Single mass spectra, LC-MS and most LC-MSn imported. Splitter available. UV data not currently imported.
LightSight—Spectra are supported via export to NetCDF.
Analyst QS *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available.
Analyst TF *.wiff  
Shimadzu Corporation GCMSsolution *.qgd GC-MS data
LabSolutions *.lcd, *.qgd ioModule supports QTOF data and TIC or SIM traces
LCMS-IT-TOF *.lcd LC-MS and LC-MSn data only. Requires vendor software on same computer.
LCMSsolution *.qld DAD data and single wavelength chromatograms. May require vendor software on same computer.
Thermo Scientific Galactic *.spc Export is available for single MS only
Xcalibur *.raw Data splitting by Scan Filter parameters is available
Unidata netCDF *.cdf, *.nc Splitter available
Varian 1200 *.dat Splitter available
Saturn 2000 *.sms Splitter available
XMS *.xms, *.sms Splitter available
Waters Corporation Empower 2 and 3
(2D and 3D PDA data)
  Via Connect to1 or with help of ACD/Empower Add-on
Empower 2 and 3 (3D MS data)   LC-MS data. Via Connect to1 or with help of ACD/Empower Add-on
MassLynx *.raw All files in the folder containing the _functns.inf file are necessary for data import. Splitter available.
Micromass OpenLynx *.rpt Splitter available
Millennium32 (2D and 3D PDA data)   Import is no longer supported
UNIFI   Via Connect to1

a File export is also supported
1 Connect to utility requires vendor software on same computer. It doesn't work in Citrix.

CDS (Chromatography Data System) Support

Vendor Format RAW Processed Comments
Agilent OpenLab 2.5 (tested on 2.3, 2.4)
Agilent OpenLab ChemStation C.01.10*
Shimadzu LabSolutions CDS 1.4.7.2948** Requires LAIK module for CDS access
Thermo Atlas 8.3 (product version 9.00.0.10711)*** Atlas will be phased out by Thermo
Thermo Chromeleon 7.2.10
Waters Empower 3 FR5
Waters UNIFI 1.9.4

LC/UV/MS and LC/UV supported unless otherwise noted
* Processed data imported if OpenLab ChemStation and Spectrus Processor installed on same machine
** LAIK module is only required for LabSolutions that is installed as a DB CDS. The customer should have it installed if they have LabSolutions CDS.
*** Only single channel chromatograms

List of Features