ACD/MS Manager

Software for processing, interpreting, and storing MS data.

Read about ACD/MS Workbook Suite—Part of the ACD/Spectrus Platform

With the release of our version 2012 software, ACD/MS Manager has been discontinued. The functionality of our mass spectrometry product line can now be found in ACD/MS Workbook Suite.

Existing software users, review our Release Version 2012 Information or contact ACD/Labs to discuss migration plans. This product was retired in November 2012; as per our End-of-Life Policy, technical support will be provided until November 2014.

ACD/MS Manager allows you to process all types of mass spectrometric data, including data from Thermo, AB SCIEX, Waters, Agilent, Bruker, Varian, Shimadzu, and other instruments. Unify data processing, build fully searchable databases of mass spectra, and simplify the sharing of information and report generation.

Features

  • Process data from different instrument models and makes
    • 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
  • Automatically assign mass fragments to spectral peaks
  • COmponent Detection Algorithm (CODA) and COMPARELCMS for LC/MS data
  • Attach chemical structures to spectra including shaded Markush representations
  • Build databases of mass spectra, searchable by a variety of structure and spectral parameters

Benefits

  • Consistent, uniform data processing of data
  • Reduce noise and extract relevant information from data sets
  • Create reports quickly and easily
  • Database information and easily find it

Add additional capabilities to ACD/MS Manager:

ACD/IntelliTarget screens samples for the presence or absence of known compounds specified by formula or monoisotopic mass. In the process [M+H]+ or [M-H]-, adduct, multimer, and fragment ions are automatically assigned.

ACD/IntelliXtract extracts all components in a given dataset, assigns [M+H]+ or [M-H]-, adduct, multimer, and fragment ions, and can reconstruct a pure component spectrum for each.

ACD/MS Fragmenter provides a convenient way to review the fragmentation pathways and possible structure configurations for a particular fragment automatically assigned to a spectral peak by ACD/MS Manager. You can also easily create a report illustrating the possible fragmentation scheme(s).

Additional Resources

Full List of Processing Features

Full List of Database Features

  • Store thousands of spectra simultaneously with the Group Macro command.
  • Search by peaks, spectra, formulae, molecular weights, full and partial chemical structure, and user data text.
  • Search using Markush structures to find database entries for all possible structures.
  • Search for different tautomeric forms of a structure.
  • Hyperlink directly to electronic files, such as images and documents, in a database field.
  • Create and search a database of neutral loss spectra.
  • Show detailed analysis of information, such as peak labels and annotations, in the database curve windowpane.
  • Browse and visualize the database's content One Record View, Table View, and Tile View
  • Store and display images (BMP, JPEG, GIF, PNG) directly in the database screen form.

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