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ACD/Spectrus Processor MS Functionality

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

    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

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

Complete list of supported file formats for all products.

Vendor Data Format Import Export Extension Comments
ACD/Labs ACD/Labs *.spectrus, *.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 *.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 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™ (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
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. Requires vendor software on same computer.
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
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.

List of Features

Techniques Included in ACD/Spectrus Processor

See the mass spectrometry functionality in action

ACD/Spectrus Processor Demo Movie: Process and Interpret MS Data
Watch Movie

Other Links

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