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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 | Integrations

Import data from the following formats

  • Chromatography

    Affiliation Data Format File Type/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   UV, LC/UV and LC/MS
    ChemStation, OpenLab ChemStation
    Edition
    *.d, *.ch, *.ms, *.uv, *.yep     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 to1, or using an ACD/OpenLab CDS Add-on
    LC/MS Ion Trap *.yep     LC/UV and LC/MS
    American National Standards Institute ASCII *.txt, *.prn, *.csv, *.asc  
    Bruker Compass *.d   LC/MS, LC/UV, UV accurate mass data

    Entire *.d folder should be used

    LC/MS Ion Trap *.yep     LC/UV and LC/MS
    Matlab/ Eigenvector Research DSO *.mat  
    PerkinElmer TotalChrom *.raw   Import was supported via Connect to1 until ACD/Labs products v. 2018
    TurboChrom 4 *.rax  
    Pic Solution *.dat.csv   LC traces
    SCIEX Analyst *.wiff     LC/UV and LC/MS
    Shimadzu LabSolutions CDS   Data can be imported via Connect to1, or using an ACD/LabSolutions CDS Add-on
    LCMS-IT-TOF *.lcd     LC/MS and LC/UV.
    Requires vendor software on same computer for import from files from version 5.42SP2.
    LCMSsolution *.qld     LC/MS, LC/UV and UV traces
    May require vendor software on same computer
    LCSolution *.lcd, *.qld     Requires vendor software on same computer
    Thermo Fisher Scientific Atlas   PDA and DAD traces via Connect to1, or using an ACD/Atlas Add-on
    Chromeleon 6 and 7   UV and LC/UV, via Connect to1, 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 Empower 2 and 3 *.raw   UV, LC/UV and LC/MS traces, via
    Connect to1 or using an ACD/Empower Add-on
    MassLynx *.raw, _functns.inf     LC/UV and LC/MS
    Micromass OpenLynx *.rpt   LC/UV and LC/MS
    UNIFI   via Connect to1
    Connect   via Connect to1

     

    1 Connect to utility does not work in Citrix

  • Curves

    Affiliation Data Format File Type/Extension Desktop Application Support Comments
    ACD/Labs Spectrus *.spectrus  
    SpecManager *.esp  
    American National Standards Institute ASCII *.txt, *.prn, *.csv, *.asc   Single, dual, and multicolumn
    Bruker DIFFRAC-AT, DIFFRAC-PLUS *.raw  
    Gatan *.dm3  
    IUPAC JCAMP *.dx, *.jdx  
    Matlab/Eigenvector Research DSO *.mat  
    PANalytical XRDML   Older Philips X-Ray instrument data RD and UDF formats may be converted to the PANalytical XRDML formats with conversion software provided by PANalytical
    PowDLL *.*   NET converter for XRPD files
    Sirius Analytical Instruments *.*  
    STOE XRPD *.raw  
    TA Instruments *.*  
    Thermo Fisher Scientific Galactic *.spc  
  • Mass Spectrometry

    Affiliation Data Format File Type/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

    LC/MS Ion Trap *.yep     LC/MS and DAD data
    Agilent (Varian) 1200 *.dat   Splitter available
    Saturn 2000 *.sms   Splitter available
    XMS *.xms, *.sms   Splitter available
    American National Standards Institute ASCII *.txt   Single MS only
    Bruker Compass *.d     Accurate mass data

    Entire *.d folder should be used

    Bruker component requires Microsoft .NET version 3.5. Possible issue noted for MaXis Impact data

    LC/MS Ion Trap *.yep     LC/MS and DAD data
    Hitachi M–8000 and D–7000 *.msd, *.dad   LC/MS and DAD data
    HUPO-Proteomics Standards Institute mzML  
    IUPAC JCAMP *.dx, *.jdx   Splitter available
    JEOL 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 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, *.tofdata2  
    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 GCMSsolution *.qgd     GC/MS data
    LabSolutions CDS *.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 Fisher Scientific Galactic *.spc   Export is available for single MS only
    Xcalibur *.raw     Data splitting by Scan Filter parameters is available
    Thermo Fisher Scientific (Applied
    Biosystems)
    Mariner Data Explorer   LC/MS data only
    Unidata netCDF *.cdf, *.nc   Single MS and LC(GC)/MS
    Waters Empower 2 and 3   LC/MS, 3D MS, and 2D and 3D PDA 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

    Affiliation Data Format File Type/Extension Desktop Application Support Spectrus JS Support Comments
    ACD/Labs Spectrus *.spectrus, *.gnr    
    SpecManager *.esp    
    Acorn NMR NUTS *.fid, *.nmr, *.2d    
    Agilent (Varian) VNMR, VnmrJ, FDF, Chemagnetics
    SpinSight
    *.data, *.fdf, *.txt, *.fid, fid,
    phasefile
        Optional parameter files: acq, proc, procpar, acq_2, text
    American National Standards Institute ASCII *.txt, *.prn, *.csv, *.asc  
    Bruker DISNMR, UXNMR, XWINNMR, WINNMR, TopSpin ser, rr, fid, 1r, 1i, 2rr     Optional parameter files: acqus, procs, acqu2, proc2s, fqs, fa1, fa2, fp1, fp2, title, intrng, tit, ti2
    Felix NMR Felix *.*    
    Gaussian Gaussian Output *.log, *.out  
    GE Nicolet *.raw, *.*    
    Omega *.*    
    IUPAC JCAMP *.dx, *.jdx    
    JEOL Alice, Alpha, Generic, Delta, Lambda *.gxd,     Optional parameter files: exp.param, exp.par,
    Alice *.als    
    Alpha/Lambda *.nmf, *.nmfid, *.nmdata, *.nmd    
    Delta *.jdf, *.jdx    
    EX/GX *.gxd     Optional parameter files: *.gxp
    Generic *.bin     Optional parameter files: *.hdr
    Magritek SpinSolve *.par, *.1d, *.2d    
    Nanalysis NMReady *.dx    
    Oxford Instruments *.fid, *.jdx    
    PCNMR Lybrics *.*    
    QOneTec *.nmr    
    Tecmag MacNMR, NTNMR *.tnt, *.*    
    Thermo Fisher Scientific Galactic *.spc    
    picoSpin *.jdx    
  • Open Source

    Affiliation Data Format File Type/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  
      ZIP *.zip   Containing
    supported data files

     

    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 File Type/Extension Desktop Application Support Comments
    ACD/Labs Spectrus *.spectrus  
    SpecManager *.esp  
    Agilent ChemStation *.uv  
    HP 84552A *.wav  
    Agilent (Varian) Cary UV *.b*, *.d*  
    American National Standards Institute ASCII *.txt, *.prn, *.csv, *.asc   Single, dual, and multicolumn
    Bruker OPUS *.*  
    DeltaNu *.spc  
    Foss NIRSystems *.da  
    IUPAC JCAMP *.dx, *.jdx   Single and multispectra
    JASCO J-700 *.jws  
    LabControl *.uvd, *.irs  
    Matlab/Eigenvector Research DSO *.mat  
    Mesophotonics *.spc  
    Ocean Optics *.*  
    PerkinElmer IR Data Manager *.sp  
    Renishaw *.spc  
    Shimadzu IR *.irs  
    Smiths Detection SensIR *.spc  
    Spectacle *.uvd, *.irs  
    Thermo Fisher Scientific Galactic *.spc  
    Mattson *.*  
    Nicolet OMNIC *.spa, *.spg  
    Waters Empower 2 and 3   Via Connect to1 or using an ACD/Empower Add-on
    MassLynx *.inf  
    Millennium   Via Connect to1

     

    1 Connect to utility does not work in Citrix

  • Structure Drawing

    Affiliation Data Format File Type/Extension Desktop Application Support Spectrus JS Support Comments
    Chemical Drawings
    ACD/Labs ChemSketch *.sk2    
    ChemAxon Marvin Sketch *.mrv   Input only
    Dassault Systèmes BIOVIA Draw *.skc   Formerly ISIS Sketch, MDL Draw, Symyx
    Draw, and Accelrys Draw
    Revvity 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  
    Metafile *.wmf  

Export data in the following formats (desktop applications only)

  • Formats for Machine & Human Accessibility

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

    Affiliation Format File Type/Extension Comments
    American National Standards Institute ASCII *.txt,*.prn, *.csv, *.asc
    MATLAB/ Eigenvector Research DSO *.mat Chrom and MS data
    IUPAC JCAMP *.dx, *.jdx Only 1D data supported for NMR
    Thermo Fisher Scientific Galactic *.spc
    Unidata netCDF *.cdf, *.nc Hyphenated
    MS/single channel chromatography

Additional Integrations

  • Automation Equipment and Laboratory Reactors

    Affiliation Hardware Comments
    Chemspeed Swing Configuration/customization may be required
    Chronect Quantos weighing robot Configuration/customization may be required
    Formulatrix Mantis Liquid handling equipment Configuration/customization may be required
    Hamilton Liquid handling equipment Configuration/customization may be required
    Mettler Toledo EasyMax Used for in-process and/or end point studies.
    Tecan Evo Liquid handling equipment Configuration/customization may be required
    Unchained Labs Junior and Big Kahuna Configuration/customization may be required
  • Web Services

    Service Connection
    ChemSpider REST API
    Custom Web Services REST or SOAP
    PubChem REST API
    Structure query for Mongo DB REST API
  • ELNs and LIMS

    Affiliation Application Comments
    BIOVIA One Lab ELN We provide content formatted for use by ELN
    Dotmatics Registration Data Hub Open Database Connectivity via Databricks REST API
    IDBS BioBook We provide content formatted for use by ELN
    LabWare LabWare LIMS We provide content formatted for use by LIMS
  • Software and Data

    Affiliation Application Comments
    Lhasa Zeneth Uses .sdf files to import degradation maps.
    TIBCO Spotfire View data from Katalyst, Luminata, and Metasense in Spotfire

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.