Skip To Content

Data Formats Supported by the Spectrus Platform

The Spectrus platform natively supports data from a large variety of analytical techniques and instrument vendor file formats, industry standards, and open source formats. We continue to work closely with instrument vendors to ensure that new formats are supported as technology evolves.

  • NMR

    Vendor Data Format Required Parameter Files Optional Parameter Files
    ACD/Labs *.spectrus, *.gnr, *.esp, *.txt, *.smp
    Acorn NMR, Inc. *.fid, *.nmr, *.2d
    Agilent (Varian) data, *.fdf, fid0001.fdf, *.txt, fid, phasefile, data* (VNMR, VnmrJ, SpinSight) acq, proc, procpar acq_2, text
    ASCIIa *.txt; *.prn, *.csv, *.asc
    Bruker *.ser, *.rr, *.fid, *.1r, *.1i,
    *.2rr, *.* (DISNMR, UXNMR, XWINNMR, WinNMR, TopSpin)
    acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2 title, intrng, *.tit, *.ti2
    Felix *.*
    Galactic *.spc
    Gaussian Output *.log, *.out
    GE *.raw, *.* (Nicolet)
    *.* (Omega)
    JCAMP *.dx; *.jdx
    JEOL Ltd. *.als, *.jdf, *.nmfid, *.nmf, *.bin, *.nmdata, *.nmd, *.gxd, *.* (Alpha, Generic, Delta, Lambda) *.gxp, *.hdr exp.param, exp.par
    Lybrics *.*
    Magritek *.1d; *.2d
    MSI Felix *.*
    Nanalysis *.dx
    Nicolet *.dat
    NUTS *.*
    Oxford Instruments *.fid
    QOneTec *.nmr
    Tecmag *.tnt, *.* (MacNMR)
    Thermo Scientifica *.spc
    picoSpin (*.jdx)

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

  • Mass Spectrometry

    Vendor Data Format Extension Comments
    ACD/Labs Spectrus *.spectrus
    SpecManager *.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 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
    PE SCIEX API to Piff *.~pi, *.~piff
    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 v1.9.4 Via Connect to1

    a File export is also supported
    1 Connect to utility does not work in Citrix

  • Chromatography

    Vendor Data Format Extension Comments
    ACD/Labs Spectrus *.spectrus
    SpecManager *.esp
    Matrix a *.txt
    Agilent 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep UV, LC-UV and LC-MS
    ChemStation, OpenLab ChemStation Edition *.D UV, LC-UV and LC-MS
    Entire *.D folder should be used, may include ms, *.ch, *.uv files
    EZChrom *.dat UV traces only. Requires vendor software on same computer
    OpenLab CDS Data can be imported via Connect to2, or using an ACD/OpenLab CDS Add-on
    Bruker and Agilent 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 should be used
    MATLAB DSO a *.mat
    Open Source ASCII a *.txt; *.prn; *.csv; *.asc
    PerkinElmer TotalChrom *.raw Import was supported via Connect to2 until ACD/Labs products v. 2018
    Pic Solution *.dat.csv LC traces
    SCIEX Analyst *.wiff LC-UV and LC-MS
    Shimadzu Corporation LabSolutions CDS Data can be imported via Connect to2, or using an ACD/LabSolutions CDS Add-on
    LCMS-IT-TOF *.lcd LC-MS and LC-UV1
    Requires vendor software on same computer
    LCMSsolution *.qld LC-MS, LC-UV and UV traces
    May require vendor software on same computer
    Thermo Scientific Atlas PDA and DAD traces via Connect to2, or using an ACD/Atlas Add-on
    Chromeleon 6 and 7 UV and LC-UV, via Connect to2, or using an ACD/Chromeleon Add-on
    Generalized Analytical Markup Language Hierarchy (GAML) *.gaml LC-UV and LC-MS data
    Xcalibur *.raw LC-MS, LC-UV, and UV traces
    Unidata netCDF .cdf, *.nc LC-MS, LC-UV, and UV traces
    Waters Corporation Empower 2 and 3 UV, LC-UV and LC-MS traces, via Connect to2 or using an ACD/Empower Add-on
    Empower LCUV data *.arw LC-UV
    MassLynx *.raw LC-UV and LC-MS
    Micromass OpenLynx *.rpt LC-UV and LC-MS
    UNIFI via Connect to2

    a File export is also supported
    1 To import *.lcd files from version 5.42SP2, vendor software should be installed on the same computer
    2 Connect to utility does not work in Citrix

  • Optical

    Vendor Data Format Extension Comments
    ACD/Labs Spectrus *.spectrus
    SpecManager *.esp
    Agilent ChemStation a *.uv
    HP 84552A *.wav
    Agilent (Varian) Cary UV *.b*; *.d*
    ASCII single, dual and multicolumn *.txt; *.prn; *.csv; *.asc
    Bruker OPUS *.*
    DeltaNu *.spc
    Dionex Chromeleon a Via Connect to1 or using an ACD/Chromeleon Add-on
    Foss NIRSystems *.da
    JASCO Corporation J-700 *.jws
    JCAMP, JCAMP multispectra *.dx; *.jdx
    LabControl *.uvd; *.irs
    MATLAB DSO a *.mat
    Ocean Optics *.*
    PerkinElmer Instruments *.sp
    Shimadzu Corporation IR *.irs
    Thermo Scientific Galactic *.spc
    Mattson *.*
    Nicolet OMNIC *.spa; *.spg
    Waters Corporation Empower 2 and 3 Via Connect to1 or using an ACD/Empower Add-on
    MassLynx *.inf

    a Diode Array Detector (DAD) support for hyphenated data
    1 Connect to utility does not work in Citrix

  • Curves

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

    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
    b NET converter for XRPD files

  • ChemSketch

    Vendor or File Format Data Format Comments
    Chemical Drawings
    ACD/Labs *.sk2
    ChemAxon Marvin Sketch *.mrv Input only
    Dassault Systèmes BIOVIA Draw *.skc Formerly ISIS Sketch, MDL Draw, Symyx Draw, and Accelrys Draw
    PerkinElmer ChemDraw *.cdx, *.cdxml, *.chm Input only for cdxml files
    Adobe Acrobat *.pdf Output only
    Chemical Structures and Reactions
    Chemical Markup Language *.cml Output only
    FASTA formats *.fasta and other Peptide sequences
    InChI Text string
    InChIKey Text string Output only
    MOL files *.mol
    Pistoia Alliance HELM *.helm, *.xhelm Peptide sequences, input only for xhelm files
    Reaction Files *.rxn
    SMILES Text string
    Images
    GIF image format *.gif
    JPG image format *.jpg Input only
    Paintbrush *.pcx Output only
    PNG image format *.png
    TIFF Bitmap *.tif Output only
    Windows Bitmap *.bmp, *.dib
    Windows Metafile *.wmf
  • Open Source

    Vendor Data Format
    ASCII a *.txt; *.prn, *.csv, *.asc
    JCAMP a *.dx; *.jdx
    Pistoia Alliance *.helm; *.xhelm

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

    At ACD/Labs we strive to support future analytical data format standardization efforts, such as AnIML.

    ACD/Labs is a member of the Allotrope Partner Network participating in the creation of the Allotrope Framework. Support of the emerging Allotrope analytical data standard is a strategic development goal for ACD/Labs. Learn more here.

Can’t find the file format you’re
interested in?

We are continually adding new data formats to our list. If you cannot find the format you are looking for, please contact us. We are happy to work with customers and instrument vendors to broaden the data file formats supported by our software.

Note: The list of data formats supported by ACD/Labs software can also be expanded with your own (or third-party) converters using a DOS executable or the ChemBasic programming language.