Characterization and Identification of Compounds Using LC/UV/MS and GC/MS Data with ACD/MS Workbook Suite
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ACD/MS Workbook Suite

Simplify Compound Screening and Structure Characterization Workflows

ACD/ChemAnalytical Workbook

ACD/MS Workbook Suite brings together advanced tools and algorithms for mass spectrometrists who are characterizing and identifying compounds through LC/UV/MS and GC/MS data. The software also facilitates knowledge-sharing through the creation of libraries of structures, spectra, and chromatograms, and customized reporting capabilities.

MS Workbook Suite handles mass spectrometry data in most major instrument formats including AB SCIEX, Agilent, Bruker, LECO, PerkinElmer, Shimadzu, Thermo, Waters, and more. Use powerful processing and interpretation functionality to help characterize or identify compounds more quickly.

Complete list of supported file formats.

Vendor Data Format Import Export Extension Comments
ACD/Labs ACD/Labs *.spectrus, *.esp
AB Sciex Analyst (data-dependent acquisition MS2) *.wiff (single sample)
Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep DAD data and single chromatogram curve are imported also. Splitter available
ChemStation *.ms Splitter available
LC TOF *.wiff  
MassHunter (6000 series) *.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
Open Lab C v.1.04 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
Open Lab Rev. C.01.07 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
AB SCIEX Analyst *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available. UV data not currently imported
See above LightSight—Spectra are 'pushed' via ACD/Labs (NetCDF)
Analyst QS *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available
Analyst TF *.wiff
Applied Biosystems Mariner Data Explorer ASCII LC/MS *.txt LC-MS data only
Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap *.yep LC-MS and DAD data
Bruker Compass (accurate mass data) *.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 *.dat Import no longer supported in ACD/Spectrus products
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
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
MasCom MASPEC II32 Data System MASPEC *.ms2 Single mass spectra and LC(GC)-MS data
Matlab/Eigenvector Research DSO format *.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
Shimadzu Corporation LCMS-IT-TOF *.lcd LC-MS and LC-MSn data only.
GCMSsolution *.qgd GC-MS data (v11)
LCMSsolution *.qld DAD data and single chromatogram curve are also imported.
Thermo Scientific Xcalibur *.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 *.dat Splitter available
Galactic *.spc Export is available for single MS only
Unidata netCDF *.cdf, *.nc Splitter available
Varian, Inc. 1200 *.dat Splitter available
XMS *.xms, *.sms Splitter available
Saturn 2000 *.sms Splitter available
Waters Corporation 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) "Connect to" ability available
Empower (2D and 3D PDA data) and Empower 2 (2D and 3D PDA data) "Connect to" ability available
Empower (3D MS data) LC-MS data only
Open Source ASCII *.txt Single MS only
JCAMP *.dx, *.jdx Splitter available
netCDF *.cdf, *.nc Single MS and LC(GC)-MS data

If you are a Shimadzu customer or intend to import Shimadzu data, check if any Shimadzu software has already been installed on the same computer prior to installing any of the ACD/Labs mass spectrometry packages. Problems can occur if both are installed on the same computer. For further assistance, please contact ACD/Labs Technical Support.

Advanced Processing & Interpretation

Knowledge Management—Create Databases of LIVE Spectra with Chemical Context

MS Workbook Suite enables the creation of fully searchable databases of mass spectra, chromatograms, and UV spectra together with structures, assignments, annotations and other associated data. By capturing not only the analytical data but also the relationship between structure and spectrum, and the human interpretations used as justification, MS Workbook Suite enables effective sharing of knowledge among colleagues.

Database records can include multiple spectra, chromatograms, structures, text data, pictures, and links to reports or spreadsheets; and can be searched by a variety of structure, spectral, and text-based parameters.

Use Automation and Scripting

An array of capabilities for workflow automation, speeding up routine manual processing operations, automating migration of old data files, or populating spectral databases with predicted properties. Custom integration with other applications, such as LIMS, facilitates workflows and expands laboratory informatics systems with analytical chemistry capabilities.

More on ACD/Labs Scripting and Automation ACD/Labs Scripting and Automation

Multi-Technique Data Handling

ACD/MS Workbook Suite also includes general processing tools for NMR, IR, Raman, chromatography, and other analytical techniques; support for most instrument vendor data formats; and assistance with chemical structure confirmation.

Process and analyze mass spectral data in an expert environment, and share knowledge more easily than ever before.

Expanded Capabilities with Advanced Add-On Modules for MS Workbook Suite