ACD/Spectrus Processor—MS Capabilities

Confirm correspondence between mass or molecular formula and experimental spectra with MS Match categories (Excellent, Good, Poor)

ACD/Spectrus Processor 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). Spectrus Processor provides a single common interface to process and interpret MS data, UV data, and data from any other associated detectors.

Processing & Interpretation

Support for most instrument vendor formats, including AB SCIEX, Agilent, Bruker, LECO, PerkinElmer, Shimadzu, Thermo, Waters, and more
Automate routine steps of analysis by selecting pre-processing upon data import
Automatically confirm mass or molecular formula by the correspondence of mass spectral peaks
Add a structure, formula, or mass to the Table of Components to automatically extract a relevant mass chromatogram
Search peaks or a spectrum against a spectral library for fast compound identification

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 search and view processed and interpreted analytical data through Spectrus Processor extends knowledge-sharing to the desktop of every scientist. Not only can you search commercial databases but also those created in-house. Processing and interpretation tools allow analytical data created and stored by colleagues to be re-examined, to help answer new questions. Learn more

Expand the compound identification capabilities of Spectrus Processor 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, Spectrus Processor can combine "live" data processing with open-access report viewing for more confident compound confirmation. Learn more

Full List of Features

Supported File Formats

Vendor	Data Format	Spectrum File	Comments
ACD/Labs	ACD/Labs Spectrum	*.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)
AB SCIEX	Analyst Wiff	*.wiff	Single mass spectra, LC-MS and most LC-MSⁿ imported. Splitter available. UV data not currently imported
	Analyst Wiff	See above	LightSight—Spectra are 'pushed' via ACD/Labs (NetCDF)
	Analyst QS Wiff	*.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
Hitachi	LIT-TOF	*.dat	Not supported in ACD/Spectrus products
Hitachi	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 (Japan)	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)
National Institute of Standards and Technology	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 imported also
Thermo Scientific	Xcalibur	*.raw	Data splitting by Scan Filter parameters is available; format is supported only for Windows NT 4.0, Windows 2000, and Windows XP. Splitter available, v2.1 support in progress
	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	_functns.inf	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

See supported data formats across all techniques.

Techniques Included in ACD/Spectrus Processor

Spectrus Processor
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NMR

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Chromatography

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