ACD/Spectrus Processor

One-of-a-kind software to help you get answers from analytical data no matter the analytical technique or instrument vendor

Process, interpret, analyze, and review NMR, LC/MS, IR, and other analytical data, in one interface. ACD/Spectrus Processor provides support for all your major instrument vendor data formats (view supported data formats), and assistance with confirmation that spectral data matches a given chemical structure/structural fragments. Retain your interpretations and assignments, and create publication-ready data with a few clicks.

  • All-in-one processing and interpretation software for NMR, LC/GC/UV/MS, IR, and other techniques
  • Support for data formats from most major instrument vendors
  • Assistance with routine chemical structure confirmation
  • Sophisticated reports in one click

Pricing

Windows version only (see Requirements tab below).

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Processing & Interpretation

  • Handle 1D and 2D NMR data (from COSY, HETCOR, TOCSY and HMQC/HMBC/HSQC experiments) for 1H, 13C, 15N, 19F, 31P nuclei
  • Carry out basic spectral manipulations including Fourier Transform, weighting functions, phase and baseline correction, and calibration
  • Support for import of FID and FT data from all major spectrometer vendor formats
  • Automate routine workflows for pre-processing upon data import

Structure Verification

  • Confirm the consistency of chemical structures with experimental data (1D and 2D) with one click.

Spectral Library Searching

  • Search records by a variety of structural, spectral and text-based parameters
  • Overlay results on the query spectrum with color highlighting of matching signals

Processing & Interpretation

  • Support for most instrument vendor formats
  • 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
  • Examine the consistency of monoisotopic and isotopc peaks with experimental data using color-coded MS match categories

Spectral Library Searching

  • Search and view processed and interpreted analytical data; both in commercial and in-house databases

Processing & Interpretation

  • Process and interpret data from a variety of optical techniques
  • Automate repetitious processing tasks with macro commands which can be applied to a spectral series as well as to a single spectrum
  • Attach chemical structures to analytical spectra; and assign peaks to chemical structural fragments, or directly to entries in the knowledgebase when a structure is not available
  • Import and export data from a variety of file formats

Structure Verification

  • Verify chemical structures with experimental IR or Raman spectra using the knowlegebase of spectra-structure correlations

Spectral Library Searching

  • Search records by a variety of structural, spectral and text-based parameters
  • Overlay results on the query spectrum with color highlighting of matching signals

Processing & Interpretation

  • Support for most instrument vendor formats
  • Perform peak detection, smoothing, baseline correction, and integration
  • Assign chemical structures to peaks on your chromatogram
  • Display a series of associated chromatograms with structures, peak data, and annotations
  • Automate routine workflows with pre-processing options upon data import

Chromatographic Library Searching

  • Search records by a variety of structural, spectral and text-based parameters

Processing & Interpretation

  • Manage a wide range of analytical data, including EELS, thermal analysis, DMA, calorimetry, and much more
  • Perform various X- and Y-axis conversions and data manipulation
  • Automate routine tasks with advanced macro processing tools
  • Attach chemical structures to curves
  • Import and export data from a variety of file formats

Library Searching

  • Search records by a variety of structural, spectral and text-based parameters
  • Overlay results on the query spectrum with color highlighting of matching signals

Operating System Requirements:

  • Microsoft Windows Vista SP2 or
  • Microsoft Windows 7 (x64) SP1 or
  • Microsoft Windows 8 (x64) or
  • Microsoft Windows 8.1 (x64)
  • Microsoft Windows 10 (x64)

Hardware Requirements

  • Microsoft Windows compatible PC
  • 4 GB or more RAM
  • Hard disk min. 1.5 GB (up to 8 GB for all modules and databases)

Software Requirements

  • .NET Framework Version 2.0, 3.5, and 4.0(required for importing some file types)
  • NMR

    Processing & Interpretation

    • Handle 1D and 2D NMR data (from COSY, HETCOR, TOCSY and HMQC/HMBC/HSQC experiments) for 1H, 13C, 15N, 19F, 31P nuclei
    • Carry out basic spectral manipulations including Fourier Transform, weighting functions, phase and baseline correction, and calibration
    • Support for import of FID and FT data from all major spectrometer vendor formats
    • Automate routine workflows for pre-processing upon data import

    Structure Verification

    • Confirm the consistency of chemical structures with experimental data (1D and 2D) with one click.

    Spectral Library Searching

    • Search records by a variety of structural, spectral and text-based parameters
    • Overlay results on the query spectrum with color highlighting of matching signals
  • MS

    Processing & Interpretation

    • Support for most instrument vendor formats
    • 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
    • Examine the consistency of monoisotopic and isotopc peaks with experimental data using color-coded MS match categories

    Spectral Library Searching

    • Search and view processed and interpreted analytical data; both in commercial and in-house databases
  • Optical

    Processing & Interpretation

    • Process and interpret data from a variety of optical techniques
    • Automate repetitious processing tasks with macro commands which can be applied to a spectral series as well as to a single spectrum
    • Attach chemical structures to analytical spectra; and assign peaks to chemical structural fragments, or directly to entries in the knowledgebase when a structure is not available
    • Import and export data from a variety of file formats

    Structure Verification

    • Verify chemical structures with experimental IR or Raman spectra using the knowlegebase of spectra-structure correlations

    Spectral Library Searching

    • Search records by a variety of structural, spectral and text-based parameters
    • Overlay results on the query spectrum with color highlighting of matching signals
  • Chromatography

    Processing & Interpretation

    • Support for most instrument vendor formats
    • Perform peak detection, smoothing, baseline correction, and integration
    • Assign chemical structures to peaks on your chromatogram
    • Display a series of associated chromatograms with structures, peak data, and annotations
    • Automate routine workflows with pre-processing options upon data import

    Chromatographic Library Searching

    • Search records by a variety of structural, spectral and text-based parameters
  • Other Analytical Data

    Processing & Interpretation

    • Manage a wide range of analytical data, including EELS, thermal analysis, DMA, calorimetry, and much more
    • Perform various X- and Y-axis conversions and data manipulation
    • Automate routine tasks with advanced macro processing tools
    • Attach chemical structures to curves
    • Import and export data from a variety of file formats

    Library Searching

    • Search records by a variety of structural, spectral and text-based parameters
    • Overlay results on the query spectrum with color highlighting of matching signals
  • Requirements

    Operating System Requirements:

    • Microsoft Windows Vista SP2 or
    • Microsoft Windows 7 (x64) SP1 or
    • Microsoft Windows 8 (x64) or
    • Microsoft Windows 8.1 (x64)
    • Microsoft Windows 10 (x64)

    Hardware Requirements

    • Microsoft Windows compatible PC
    • 4 GB or more RAM
    • Hard disk min. 1.5 GB (up to 8 GB for all modules and databases)

    Software Requirements

    • .NET Framework Version 2.0, 3.5, and 4.0(required for importing some file types)
Vendor File Format Required Parameter Files Optional Parameter Files
ACD/Labs *.spectrus, *.esp, *.txt
Acorn NMR, Inc. *.fid, *.nmr, *.2d
Agilent (Varian, Inc.) data, *.fdf, fid0001.fdf, *.txt, fid, phasefile acq, proc, procpar acq_2, text
ASCII† *.txt; *.prn, *.csv, *.asc
Bruker Corporation ser, rr, .fid, *r, 1i, 2rr, *.* (DISNMR) acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2 title, intrng, *.tit, *.ti2
GE *.raw, *.* (Nicolet)
JCAMP† *.dx; *.jdx
JEOL Ltd. *.als, *.nmfid, *.nmf, *.nmdata, *.nmd, *.gxd, *.bin, *.* (Delta) *.gxp, *.hdr exp.param, exp.par
Lybrics *.*
MSI Felix *.*
Tecmag *.tnt, *.* (MacNMR)
Thermo Scientific† *.spc
Vendor ACD/Labs
File Format *.spectrus, *.esp, *.txt
Required Parameter Files
Optional Parameter Files
Vendor Acorn NMR, Inc.
File Format *.fid, *.nmr, *.2d
Required Parameter Files
Optional Parameter Files
Vendor Agilent (Varian, Inc.)
File Format data, *.fdf, fid0001.fdf, *.txt, fid, phasefile
Required Parameter Files acq, proc, procpar
Optional Parameter Files acq_2, text
Vendor ASCII†
File Format *.txt; *.prn, *.csv, *.asc
Required Parameter Files
Optional Parameter Files
Vendor Bruker Corporation
File Format ser, rr, .fid, *r, 1i, 2rr, *.* (DISNMR)
Required Parameter Files acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2
Optional Parameter Files title, intrng, *.tit, *.ti2
Vendor GE
File Format *.raw, *.* (Nicolet)
Required Parameter Files
Optional Parameter Files
Vendor JCAMP†
File Format *.dx; *.jdx
Required Parameter Files
Optional Parameter Files
Vendor JEOL Ltd.
File Format *.als, *.nmfid, *.nmf, *.nmdata, *.nmd, *.gxd, *.bin, *.* (Delta)
Required Parameter Files *.gxp, *.hdr
Optional Parameter Files exp.param, exp.par
Vendor Lybrics
File Format *.*
Required Parameter Files
Optional Parameter Files
Vendor MSI Felix
File Format *.*
Required Parameter Files
Optional Parameter Files
Vendor Tecmag
File Format *.tnt, *.* (MacNMR)
Required Parameter Files
Optional Parameter Files
Vendor Thermo Scientific†
File Format *.spc
Required Parameter Files
Optional Parameter Files

† File export is also supported (in the case of JCAMP, for 1D NMR only)

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
Agilent Technologies ChemStation *.ms Splitter available
Agilent Technologies LC TOF *.wiff
Agilent Technologies 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. LightSight—Spectra are 'pushed' via ACD/Labs (NetCDF)
AB SCIEX Analyst QS *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available
AB SCIEX 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
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™ (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)
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. Requires vendor software on same computer.
Shimadzu Corporation† GCMSsolution *.qgd GC-MS data (v11)
Shimadzu Corporation† 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
Thermo Scientific Finnigan ICIS II *.dat Splitter available
Thermo Scientific Galactic *.spc Export is available for single MS only
Unidata netCDF *.cdf, *.nc Splitter available
Varian, Inc. 1200 *.dat Splitter available
Varian, Inc. XMS *.xms, *.sms Splitter available
Varian, Inc. 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
Waters Corporation Micromass OpenLynx *.rpt Splitter available
Waters Corporation Millennium32 (2D and 3D PDA data) "Connect to" ability available
Waters Corporation Empower (2D and 3D PDA data) and Empower 2 (2D and 3D PDA data) "Connect to" ability available
Waters Corporation Empower (3D MS data) LC-MS data only
Open Source ASCII *.txt Single MS only
Open Source JCAMP *.dx, *.jdx Splitter available
Open Source mzML
Open Source netCDF *.cdf, *.nc Single MS and LC(GC)-MS data<
Vendor ACD/Labs
Data Format ACD/Labs
Import
Export
Extension *.spectrus, *.esp
Comments
Vendor Agilent Technologies
Data Format 1100 Series LC/MSD Quad and Ion Trap Systems
Import
Export
Extension *.ms, *.yep
Comments DAD data and single chromatogram curve are imported also. Splitter available
Vendor Agilent Technologies
Data Format ChemStation
Import
Export
Extension *.ms
Comments Splitter available
Vendor Agilent Technologies
Data Format LC TOF
Import
Export
Extension *.wiff
Comments
Vendor Agilent Technologies
Data Format MassHunter (6000 series)
Import
Export
Extension *.bin
Comments 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
Vendor AB SCIEX
Data Format Analyst
Import
Export
Extension *.wiff
Comments Single mass spectra, LC-MS and most LC-MSn imported. Splitter available. UV data not currently imported. LightSight—Spectra are 'pushed' via ACD/Labs (NetCDF)
Vendor AB SCIEX
Data Format Analyst QS
Import
Export
Extension *.wiff
Comments Single mass spectra, LC-MS and most LC-MSn imported. Splitter available
Vendor AB SCIEX
Data Format Analyst TF
Import
Export
Extension *.wiff
Comments
Vendor Applied Biosystems
Data Format Mariner Data Explorer ASCII LC/MS
Import
Export
Extension *.txt
Comments LC-MS data only
Vendor Bruker Daltonics and Agilent Technologies
Data Format Agilent or Bruker LC/MS Ion Trap
Import
Export
Extension *.yep
Comments LC-MS and DAD data
Vendor Bruker
Data Format Compass (accurate mass data)
Import
Export
Extension *.d
Comments Entire *.D folder structure should be used. Bruker component requires Microsoft .NET version 3.5. Possible issue noted for MaXis Impact data.
Vendor Hitachi
Data Format LIT-TOF
Import
Export
Extension *.dat
Comments Not supported in ACD/Spectrus products
Vendor Hitachi
Data Format M-8000 and D-7000
Import
Export
Extension *.msd; *.dad
Comments LC-MS and DAD data
Vendor JEOL (Japan)
Data Format JEOL-DX
Import
Export
Extension *.jsp, *.jpf, *.jmc
Comments Single mass spectra and chromatogram curves
Vendor JEOL (Japan)
Data Format JEOL K9
Import
Export
Extension *.spe
Comments LC(GC)-MS data
Vendor LECO Corporation
Data Format ChromaTOF-HRT™ for Citius™ (LC) and Pegasus® (GC) HRTs
Import
Export
Extension *.smp
Comments GC/MS or LC/MS data; LC/MS with in-source CID provides separate precursor and fragment ion (isCID) channels
Vendor MasCom MASPEC II32 Data System
Data Format MASPEC
Import
Export
Extension *.ms2
Comments Single mass spectra and LC(GC)-MS data
Vendor Matlab/Eigenvector Research
Data Format DSO format
Import
Export
Extension *.mat
Comments Single mass spectra and LC(GC)-MS data
Vendor National Institute of Standards and Technology
Data Format NIST MS Software
Import
Export
Extension *.msp
Comments Uses Lib2NIST to convert .msp to supported format (.hpj or .sdf)
Vendor National Institute of Standards and Technology
Data Format NIST SDF Library
Import
Export
Extension *.sdf
Comments Splitter available
Vendor Shimadzu Corporation†
Data Format LCMS-IT-TOF
Import
Export
Extension *.lcd
Comments LC-MS and LC-MSn data only. Requires vendor software on same computer.
Vendor Shimadzu Corporation†
Data Format GCMSsolution
Import
Export
Extension *.qgd
Comments GC-MS data (v11)
Vendor Shimadzu Corporation†
Data Format LCMSsolution
Import
Export
Extension *.qld
Comments DAD data and single chromatogram curve are also imported. May require vendor software on same computer
Vendor Thermo Scientific
Data Format Xcalibur
Import
Export
Extension *.raw
Comments 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
Vendor Thermo Scientific
Data Format Finnigan ICIS II
Import
Export
Extension *.dat
Comments Splitter available
Vendor Thermo Scientific
Data Format Galactic
Import
Export
Extension *.spc
Comments Export is available for single MS only
Vendor Unidata
Data Format netCDF
Import
Export
Extension *.cdf, *.nc
Comments Splitter available
Vendor Varian, Inc.
Data Format 1200
Import
Export
Extension *.dat
Comments Splitter available
Vendor Varian, Inc.
Data Format XMS
Import
Export
Extension *.xms, *.sms
Comments Splitter available
Vendor Varian, Inc.
Data Format Saturn 2000
Import
Export
Extension *.sms
Comments Splitter available
Vendor Waters Corporation
Data Format MassLynx
Import
Export
Extension *.raw
Comments All files in the folder containing the _functns.inf file are necessary for data import. Splitter available
Vendor Waters Corporation
Data Format Micromass OpenLynx
Import
Export
Extension *.rpt
Comments Splitter available
Vendor Waters Corporation
Data Format Millennium32 (2D and 3D PDA data)
Import
Export
Extension
Comments "Connect to" ability available
Vendor Waters Corporation
Data Format Empower (2D and 3D PDA data) and Empower 2 (2D and 3D PDA data)
Import
Export
Extension
Comments "Connect to" ability available
Vendor Waters Corporation
Data Format Empower (3D MS data)
Import
Export
Extension
Comments LC-MS data only
Vendor Open Source
Data Format ASCII
Import
Export
Extension *.txt
Comments Single MS only
Vendor Open Source
Data Format JCAMP
Import
Export
Extension *.dx, *.jdx
Comments Splitter available
Vendor Open Source
Data Format mzML
Import
Export
Extension
Comments
Vendor Open Source
Data Format netCDF
Import
Export
Extension *.cdf, *.nc
Comments 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.

Vendor Data Format File Format Comments
ACD/Labs ACD/Labs *.spectrus, *.esp
Agilent Technologies HP 84552A *.wav
Agilent Technologies ChemStation † *.uv
ASCII single, dual and multicolumn *.txt; *.prn; *.csv; *.asc
Bruker OPUS *.*
DeltaNu *.spc
Dionex Chromeleon † "Connect to" ability available
Foss NIRSystems *.da
JASCO Corporation J-700 *.jws
JCAMP, JCAMP multispectra *.dx; *.jdx
LabControl *.uvd; *.irs
MATLAB DSO † *.mat †
Ocean Optics *.*
PerkinElmer Instruments *.sp
Shimadzu IR *.irs
Shimadzu Galactic *.spc
Thermo Scientific Mattson *.*
Thermo Scientific Nicolet OMNIC *.spa; *.spg
Varian Cary UV *.b*; *.d*
Varian Empower and Empower 2 "Connect to" ability available
Waters Corporation † MassLynx *.inf
Waters Corporation † Millennium 32 "Connect to" ability available
Vendor ACD/Labs
Data Format ACD/Labs
File Format *.spectrus, *.esp
Comments
Vendor Agilent Technologies
Data Format HP 84552A
File Format *.wav
Comments
Vendor Agilent Technologies
Data Format ChemStation †
File Format *.uv
Comments
Vendor ASCII single, dual and multicolumn
Data Format
File Format *.txt; *.prn; *.csv; *.asc
Comments
Vendor Bruker
Data Format OPUS
File Format *.*
Comments
Vendor DeltaNu
Data Format
File Format *.spc
Comments
Vendor Dionex
Data Format Chromeleon †
File Format
Comments "Connect to" ability available
Vendor Foss NIRSystems
Data Format
File Format *.da
Comments
Vendor JASCO Corporation
Data Format J-700
File Format *.jws
Comments
Vendor JCAMP, JCAMP multispectra
Data Format
File Format *.dx; *.jdx
Comments
Vendor LabControl
Data Format
File Format *.uvd; *.irs
Comments
Vendor MATLAB DSO †
Data Format
File Format *.mat †
Comments
Vendor Ocean Optics
Data Format
File Format *.*
Comments
Vendor PerkinElmer Instruments
Data Format
File Format *.sp
Comments
Vendor Shimadzu
Data Format IR
File Format *.irs
Comments
Vendor Shimadzu
Data Format Galactic
File Format *.spc
Comments
Vendor Thermo Scientific
Data Format Mattson
File Format *.*
Comments
Vendor Thermo Scientific
Data Format Nicolet OMNIC
File Format *.spa; *.spg
Comments
Vendor Varian
Data Format Cary UV
File Format *.b*; *.d*
Comments
Vendor Varian
Data Format Empower and Empower 2
File Format
Comments "Connect to" ability available
Vendor Waters Corporation †
Data Format MassLynx
File Format *.inf
Comments
Vendor Waters Corporation †
Data Format Millennium 32
File Format
Comments "Connect to" ability available

† Diode Array Detector (DAD) support for hyphenated data.

Vendor Data Format Extension Comments
Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep UV, LC-UV and LC-MS
Agilent Technologies ChemStation Rev. B.02.01, B.03.01, B.04.01, B.04.02, B.04.03, Rev. C.01.04 *.D UV, LC-UV and LC-MS Entire *.D folder should be used *.ms, *.ch, *.uv
Agilent Technologies Open Lab C v.1.04 *.D UV, LC-UV and LC-MS Entire *.D folder should be used *.ms, *.ch, *.uv
Agilent Technologies Open Lab Rev. C.01.07 *.D UV, LC-UV and LC-MS Entire *.D folder should be used *.ms, *.ch, *.uv
Agilent Technologies EZChrom *.dat UV traces only.
AB SCIEX Analyst *.wiff LC-UV and LC-MS
Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap *.yep LC-UV and LC-MS
Bruker Compass (accurate mass data) *.D LC-MS, LC-UV, UV Entire *.D folder structure should be used.
Shimadzu Corporation LCMS-IT-TOF *.lcd LC-MS and LC-UV. Requires vendor software on same computer.
Shimadzu Corporation LCMSsolution *.qld LC-MS, LC-UV and UV traces May require vendor software on same computer
Thermo Scientific Xcalibur *.raw LC-MS, LC-UV and UV traces
Thermo Scientific Chromeleon® 6 UV and LC-UV, via Connect to
Unidata netCDF *.cdf LC-MS, LC-UV and UV traces
Waters Corporation MassLynx *.raw LC-UV and LC-MS
Waters Corporation Micromass OpenLynx *.rpt LC-UV and LC-MS
Waters Corporation Empower LCUV data 1 *.arw LC-UV
Waters Corporation Empower 2 and 3 UV, LC-UV and LC-MS traces, via Connect to.
PerkinElmer® TotalChrom™ 2 *.raw UV chromatograms via Connect to
Vendor Agilent Technologies
Data Format 1100 Series LC/MSD Quad and Ion Trap Systems
Extension *.ms, *.yep
Comments UV, LC-UV and LC-MS
Vendor Agilent Technologies
Data Format ChemStation Rev. B.02.01, B.03.01, B.04.01, B.04.02, B.04.03, Rev. C.01.04
Extension *.D
Comments UV, LC-UV and LC-MS Entire *.D folder should be used *.ms, *.ch, *.uv
Vendor Agilent Technologies
Data Format Open Lab C v.1.04
Extension *.D
Comments UV, LC-UV and LC-MS Entire *.D folder should be used *.ms, *.ch, *.uv
Vendor Agilent Technologies
Data Format Open Lab Rev. C.01.07
Extension *.D
Comments UV, LC-UV and LC-MS Entire *.D folder should be used *.ms, *.ch, *.uv
Vendor Agilent Technologies
Data Format EZChrom
Extension *.dat
Comments UV traces only.
Vendor AB SCIEX
Data Format Analyst
Extension *.wiff
Comments LC-UV and LC-MS
Vendor Bruker Daltonics and Agilent Technologies
Data Format Agilent or Bruker LC/MS Ion Trap
Extension *.yep
Comments LC-UV and LC-MS
Vendor Bruker
Data Format Compass (accurate mass data)
Extension *.D
Comments LC-MS, LC-UV, UV Entire *.D folder structure should be used.
Vendor Shimadzu Corporation
Data Format LCMS-IT-TOF
Extension *.lcd
Comments LC-MS and LC-UV. Requires vendor software on same computer.
Vendor Shimadzu Corporation
Data Format LCMSsolution
Extension *.qld
Comments LC-MS, LC-UV and UV traces May require vendor software on same computer
Vendor Thermo Scientific
Data Format Xcalibur
Extension *.raw
Comments LC-MS, LC-UV and UV traces
Vendor Thermo Scientific
Data Format Chromeleon® 6
Extension
Comments UV and LC-UV, via Connect to
Vendor Unidata
Data Format netCDF
Extension *.cdf
Comments LC-MS, LC-UV and UV traces
Vendor Waters Corporation
Data Format MassLynx
Extension *.raw
Comments LC-UV and LC-MS
Vendor Waters Corporation
Data Format Micromass OpenLynx
Extension *.rpt
Comments LC-UV and LC-MS
Vendor Waters Corporation
Data Format Empower LCUV data 1
Extension *.arw
Comments LC-UV
Vendor Waters Corporation
Data Format Empower 2 and 3
Extension
Comments UV, LC-UV and LC-MS traces, via Connect to.
Vendor PerkinElmer®
Data Format TotalChrom™ 2
Extension *.raw
Comments UV chromatograms via Connect to

1 Support for hyphenated data involving Diode Array Detector (DAD)
2 “Connect To”

Vendor File Format
JCAMP *.dx; *.jdx
ACD/Labs *.spectrus, *.esp
ASCII single, dual and multi column *.txt; *.prn; *.csv; *.asc
Galactic *.spc
Gatan *.dm3
TA Instruments *.*
PANalytical XRDML a)
Bruker DIFFRAC-AT *.raw
Bruker DIFFRAC-PLUS *.raw
Sirius Analytical Instruments
STOE XRPD *.raw
Vendor JCAMP
File Format *.dx; *.jdx
Vendor ACD/Labs
File Format *.spectrus, *.esp
Vendor ASCII single, dual and multi column
File Format *.txt; *.prn; *.csv; *.asc
Vendor Galactic
File Format *.spc
Vendor Gatan
File Format *.dm3
Vendor TA Instruments
File Format *.*
Vendor PANalytical XRDML a)
File Format
Vendor Bruker DIFFRAC-AT
File Format *.raw
Vendor Bruker DIFFRAC-PLUS
File Format *.raw
Vendor Sirius Analytical Instruments
File Format
Vendor STOE XRPD
File Format *.raw

a) Older Philips X-Ray instrument data RD and UDF formats may be converted to the PANalytical XRDML formats with conversion software provided by PANalytical.