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Data Format Support & Integrations

The Spectrus Platform natively supports data from a large variety of analytical techniques, and enables export to third-party applications, and integration with your existing systems.

Import Formats

The Spectrus Platform natively supports data from various analytical techniques and instrument vendor file formats, industry standards, and open-source formats. We work closely with partners to ensure that new formats are supported as technology evolves.

View Import Formats

Export Formats

We enable you to export data from the Spectrus environment to make it accessible in third party applications, and available for machine and data science (AI/ML) use.

View Export Formats

Integrations

Because no single piece of software can do it all, our applications integrate with your existing instruments, equipment, and software. Conveniently Integrate analytical and chemical information and results into other systems.

View 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
    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, *.gnr
    		 
    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
    Optical
    Affiliation Data Format File Type/Extension Desktop Application Support Spectrus JS 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
    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    

    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.

    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

      Export data in the following formats (desktop applications only)

        Automation Equipment and Laboratory Reactors
        Affiliation Hardware Comments
        Chemspeed SWING High throughput solid and liquid dispensing equipment
        Formulatrix Mantis High throughput liquid dispensing equipment
        Hamilton Vantage High throughput liquid handling equipment
        Labman MultiDose High throughput solid dosing equipment
        Mettler Toledo EasyMax, OptiMax Reactors for in-process and/or end point studies
        Mettler Toledo Quantos, QX96 High throughput powder dosing equipment
        Tecan Freedom EVO High throughput liquid handling equipment
        Trajan Chronect XPR High throughput powder dosing and liquid dispensing equipment
        Unchained Labs Junior, Big Kahuna High throughput powder dosing and liquid dispensing equipment
        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
        Revvity Signals Signals Notebook Bi-directional integration via REST API
        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