Mass Spectrometry Software for Advanced Spectral Interpretation and Structure Verification

The Ultimate Package for Detecting, Identifying, and Characterizing LC/MS & GC/MS Components

ACD/MS Workbook Suite provides mass spectrometrists with expert tools for identifying and characterizing compounds using LC/UV/MS & GC/MS data.

• Import files from most major instrument vendors, including Agilent, Bruker, LECO, PerkinElmer, SCIEX, Shimadzu, Thermo Fisher Scientific, Waters, and more.
• Facilitate knowledge sharing by enabling efficient generation of spectral, chromatographic, and structure libraries, as well as customizable reports.

Identification

Utilize the exclusive IntelliTarget algorithm for targeted screening of known compounds, to identify expected components, regardless of concentration or sample complexity.

Rapidly identify "known unknown" components using the Intelligent Component Recognition workflow to screen experimental MS data against internal or commercial spectral libraries (ex., Wiley and NIST).

Additional Processing & Analysis Features

• Import files in most major instrument vendor formats
• Complete list of supported file formats

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.
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• Process, view, and interpret all analytical data in the same software interface—MS and chromatography, plus UV/IR, NMR, Raman, and more
• Detect chromatographic peaks automatically upon data import
• Generate calibration curves from chromatographic data and calculate unknown concentrations
• Use powerful algorithms to seamlessly extract all relevant components, including co-eluting peaks
• Or, extract chromatograms manually and adjust peak detection and integration
• Generate mass spectra manually, or by automatic average subtraction
• Produce molecular formulae for target masses
• Simulate mass spectra for target molecular formulae
• Assign structures to experimental data
• Check the consistency of a structure candidate’s isotope peaks with experimental spectra using MS Match
• Edit structures and dynamically extract their chromatograms

Streamline MS workflows by automating routine data processing, file migration, and population of structure databases with predicted physicochemical properties.

Integrate MS Workbook Suite with other applications, such as a laboratory information management system (LIMS), to augment laboratory informatics systems with enhanced analytical chemistry capabilities.

ACD/MS Structure ID Suite

Efficiently identify unknown components by using parent accurate mass values to predict molecular formulae, then use this data to search the integrated PubChem structure database. Perform additional structural and retention time filtering of database hits, and employ Auto Assignment to evaluate the top structure candidates.

Wiley Mass Spectral Databases in ACD/Labs Format

Through direct partnership with Wiley, ACD/Labs offers multiple mass spectral databases for purchase in our native format (*.cfd). These databases include hundreds of thousands of MS spectra, covering a wide range of chemical types, that enhance ACD/MS Workbook Suite's screening, identification, and deformulation capabilities.