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ACD/MS Processor

Software for processing and interpreting all types of MS data.

Process your mass spectral data with software designed for convenient analysis, interpretation, and reporting of results. Whether you have a single mass spectrum (MS), tandem mass spectra (MS/MS, MS/MS/MS, ..., MSn), or a hyphenated data set (LC/MS, LC/DAD, CE/MS, and GC/MS), ACD/MS Processor allows you to process all of your mass spectral data in a consistent manner, no matter which instrument make or model was used to acquire the data.

Features

• Process data from different instrument models and makes

Vendor	Data Format	Import	Export	Extension	Comments
ACD/Labs	ACD/Labs			*.esp
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
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				Under development
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.
Hitachi	LIT-TOF			*.dat	Not 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™ (GC) and Pegasus® (LC) HRTs			*.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			*.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. May require vendor software on same computer
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
	mzML
	netCDF			*.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

Benefits

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

Add additional capabilities to ACD/MS Processor:

ACD/IntelliTarget screens samples for the presence or absence of known compounds specified by formula or monoisotoic 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 Features

Supported File Formats