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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 work closely with instrument vendors to ensure that new formats are supported as technology evolves.

We also enable you to export data from the Spectrus environment to make it available for third-party applications.

 

Import Formats  |  Export Formats

Import data from the following formats

  • Chromatography

    Vendor Data Format Extension Desktop Application Support Spectrus JS Support Comments
    ACD/Labs Spectrus *.spectrus    
    SpecManager *.esp    
    Matrix *.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
    American National Standards Institute ASCII *.txt; *.prn; *.csv; *.asc  
    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/Eigenvector Research DSO *.mat  
    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

    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

  • Curves

    Affiliation Data Format Extension Desktop Application Support Comments
    ACD/Labs Spectrus *.spectrus  
    SpecManager *.esp  
    American National Standards
    Institute
    ASCII *.txt; *.prn; *.csv; *.asc   Single, dual and multi column
    Bruker DIFFRAC-AT, DIFFRAC-PLUS *.raw  
    Gatan *.dm3  
    IUPAC JCAMP *.dx;
    *.jdx
     
    PANalytical XRDML a  
    PowDLL b *.*  
    Sirius Analytical Instruments  
    STOE XRPD *.raw  
    TA Instruments *.*  
    Thermo Scientific Galactic *.spc  

    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

  • Mass Spectrometry

    Vendor Data Format Extension Desktop Application Support Spectrus JS Support 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
    American National Standards Institute ASCII *.txt   Single MS only
    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
    HUPO-Proteomics Standards Institute mzML  
    IUPAC JCAMP *.dx, *.jdx   Splitter available
    JEOL (Japan) 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 *.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
    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; Single MS and LC(GC)-MS data
    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
    UNIFI v1.9.4   Via Connect to1

    1 Connect to utility does not work in Citrix

  • NMR

    Vendor Data Format Extension Desktop Application Support Spectrus JS Support Comments
    ACD/Labs Spectrus *.spectrus    
    SpecManager *.esp    
    *.gnr, *.txt, *.smp  
    Acorn NMR, Inc. NUTS *.fid, *.nmr, *.2d    
    Agilent (Varian) VNMR, VnmrJ, SpinSight *.fdf, fid0001.fdf, *.txt, fid, phasefile, data*     Required parameter files: acq, proc, procpar

    Optional parameter files: acq_2, text

    American National Standards Institute ASCII *.txt; *.prn, *.csv, *.asc  
    Bruker DISNMR, UXNMR, XWINNMR, WinNMR, TopSpin *.ser, *.rr, *.fid, *.1r, *.1i, *.2rr, *.*     Required parameter files: acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2

    Optional parameter files: title, intrng, *.tit, *.ti2

    Felix NMR Felix *.*  
    Galactic *.spc  
    Gaussian Gaussian Output *.log, *.out  
    GE Nicolet *.raw, *.*  
    Omega *.*  
    IUPAC JCAMP *.dx; *.jdx  
    JEOL Ltd. Alpha, Generic, Delta, Lambda *.als, *.jdf, *.nmfid, *.nmf, *.bin, *.nmdata, *.nmd, *.gxd, *.*     Required parameter files: *.gxp, *.hdr

    Optional parameter files: exp.param, exp.par

    Magritek SpinSolve *.par, *.1d; *.2d    
    MSI Felix *.*  
    Nanalysis NMReady *.dx    
    Nicolet *.dat  
    Oxford Instruments *.fid  
    PCNMR Lybrics *.*  
    QOneTec *.nmr  
    Tecmag MacNMR *.tnt, *.*  
    Thermo Scientific  Galactic *.spc  
    picoSpin *.jdx    

  • Open Source

    Affiliation Data Format Extension Desktop Application Support Spectrus JS Support
    American National Standards Institute ASCII *.txt; *.prn, *.csv, *.asc  
    IUPAC JCAMP *.dx; *.jdx    
    Pistoia Alliance Helm *.helm; *.xhelm  

    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.

  • Optical

    Affiliation Data Format Extension Desktop Application Support 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

  • Structure Drawing

    Affiliation Extension Desktop Application Support Spectrus JS Support 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 *.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 *.gif  
    JPG image *.jpg   Input only
    Paintbrush *.pcx   Output only
    PNG image *.png  
    TIFF Bitmap *.tif   Output only
    Windows Bitmap *.bmp, *.dib  
    Windows Metafile *.wmf  

Export data in the following formats

  • Formats for Machine & Human Accessibility

    Data Format Extension
    CSV *.csv
    JSON *.json
    XML *.xml
  • Ratified Spectral & Chromatographic Formats

    Affiliation Format Extension Comments
    American National Standards Institute ASCII *.txt; *.prn; *.csv; *.asc
    MATLAB/ Eigenvector Research DSO (Chrom, MS) *.mat
    IUPAC JCAMP *.dx; *.jdx
    Thermo Scientific Galactic *.spc Only 1D data supported for NMR
    Unidata netCDF

    (hyphenated MS/single channel chromatography)

    *.cdf, *.nc

    We strive to support emerging analytical data format standardization efforts, such as AnIML and Allotrope (learn more about ACD/Labs and the Allotrope Foundation 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.