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 FormatsExport 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 FormatsIntegrations
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.
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Import data from the following formats
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Chromatography
Affiliation Data Format File Type/Extension Desktop Application Support Spectrus JS Support Comments ACD/Labs Spectrus *.spectrus ย ย SpecManager *.esp ย ย Agilent 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep ย UV, LC/UV and LC/MS ChemStation, OpenLab ChemStation
Edition*.d, *.ch, *.ms, *.uv, *.yep ย ย UV, LC/UV and LC/MS
Entire *.d folder should be used, may include ms, *.ch, *.uv filesEZChrom *.dat ย UV traces only. Requires vendor software on same computer OpenLab CDS ย Data can be imported via Connect to1, or using an ACD/OpenLab CDS Add-on LC/MS Ion Trap *.yep ย ย LC/UV and LC/MS American National Standards Institute ASCII *.txt, *.prn, *.csv, *.asc ย Bruker Compass *.d ย LC/MS, LC/UV, UV accurate mass data Entire *.d folder should be used
LC/MS Ion Trap *.yep ย ย LC/UV and LC/MS Matlab/ Eigenvector Research DSO *.mat ย PerkinElmer TotalChromโข *.raw ย Import was supported via Connect to1ย until ACD/Labs products v. 2018 TurboChrom 4 *.rax ย Pic Solution *.dat.csv ย LC traces SCIEX Analyst *.wiff ย ย LC/UV and LC/MS Shimadzu LabSolutions CDS ย Data can be imported via Connect to1, or using an ACD/LabSolutions CDS Add-on LCMS-IT-TOF *.lcd ย ย LC/MS and LC/UV.
Requires vendor software on same computer for import from files from version 5.42SP2.LCMSsolution *.qld ย ย LC/MS, LC/UV and UV traces
May require vendor software on same computerLCSolution *.lcd, *.qld ย ย Requires vendor software on same computer Thermo Fisher Scientific Atlas ย PDA and DAD traces via Connect to1, or using an ACD/Atlas Add-on Chromeleon 6 and 7 ย UV and LC/UV, via Connect to1, or using an ACD/Chromeleon Add-on Generalized Analytical Markup Language
Hierarchy (GAML)*.gaml ย LC/UV and LC/MS data Xcalibur *.raw ย ย LC/MS, LC/UV, and UV traces Unidata netCDF *.cdf, *.nc ย LC/MS, LC/UV, and UV traces Waters Empower 2 and 3 *.raw ย UV, LC/UV and LC/MS traces, via
Connect to1ย or using an ACD/Empower Add-onMassLynx *.raw, _functns.inf ย ย LC/UV and LC/MS Micromass OpenLynx *.rpt ย LC/UV and LC/MS UNIFI ย via Connect to1 Connect ย via Connect to1 1ย Connect to utility does not work in Citrix
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Curves
Affiliation Data Format File Type/Extension Desktop Application Support Comments ACD/Labs Spectrus *.spectrus ย SpecManager *.esp ย American National Standards Institute ASCII *.txt, *.prn, *.csv, *.asc ย Single, dual, and multicolumn Bruker DIFFRAC-AT, DIFFRAC-PLUS *.raw ย Gatan *.dm3 ย IUPAC JCAMP *.dx, *.jdx ย Matlab/Eigenvector Research DSO *.mat ย PANalytical XRDML ย 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 *.* ย NET converter for XRPD files Sirius Analytical Instruments *.* ย STOE XRPD *.raw ย TA Instruments *.* ย Thermo Fisher Scientific Galactic *.spc ย -
Mass Spectrometry
Affiliation Data Format File Type/Extension Desktop Application Support Spectrus JS Support Comments ACD/Labs Spectrus *.spectrus ย ย SpecManager *.esp ย ย Agilent 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep ย ย DAD data and single wavelength chromatograms. Splitter available. ChemStation *.ms ย ย Splitter available LC TOF *.wiff ย MassHunter (6000 series) *.bin ย ย 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 ย UV, LC/UV and LC/MS Entire *.d folder should be used
*.ms, *.ch, *.uvLC/MS Ion Trap *.yep ย ย LC/MS and DAD data Agilent (Varian) 1200 *.dat ย Splitter available Saturn 2000 *.sms ย Splitter available XMS *.xms, *.sms ย Splitter available American National Standards Institute ASCII *.txt ย Single MS only Bruker Compass *.d ย ย 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 ย ย LC/MS and DAD data Hitachi Mโ8000 and Dโ7000 *.msd, *.dad ย LC/MS and DAD data HUPO-Proteomics Standards Institute mzML ย IUPAC JCAMP *.dx, *.jdx ย Splitter available JEOL JEOL-DX *.jsp, *.jpf, *.jmc ย Single mass spectra and chromatogram curves JEOL K9 *.spe ย LC(GC)/MS data JEOL XMS *.dat ย GC/MS data LECO ChromaTOF-HRTโขย for Citiusโขย (LC)
and Pegasusยฎย (GC) HRTs*.smp ย 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 ย Single mass spectra and LC(GC)/MS data National Institute of Standards and Technology NIST MS Software *.msp ย Uses Lib2NIST to convert .msp to supported format (.hpj or .sdf) NIST SDF Library *.sdf ย Splitter available PerkinElmer TOFData *.tofdata, *.tofdata2 ย TOFData Centroid *.tofline ย SCIEX Analyst *.wiff, *.wiff.scan ย ย Single mass spectra, LC/MS and most LC/MSn imported. Splitter available. UV data not currently imported.
LightSightโSpectra are supported via export to NetCDFAnalyst QS *.wiff ย ย Single mass spectra, LC/MS and most LC/MSn imported. Splitter available Analyst TF *.wiff ย ย PE SCIEX API to Piff *.~pi, *.~piff ย Shimadzu GCMSsolution *.qgd ย ย GC/MS data LabSolutions CDS *.lcd, *.qgd ย ioModule supports QTOF data and TIC or SIM traces LCMS-IT-TOF *.lcd ย ย LC/MS and LC/MSnย data only. Requires vendor software on same computer LCMSsolution *.qld ย ย DAD data and single wavelength chromatograms. May require vendor software on same computer Thermo Fisher Scientific Galactic *.spc ย Export is available for single MS only Xcalibur *.raw ย ย Data splitting by Scan Filter parameters is available Thermo Fisher Scientific (Applied
Biosystems)Mariner Data Explorer ย LC/MS data only Unidata netCDF *.cdf, *.nc ย Single MS and LC(GC)/MS Waters Empower 2 and 3 ย LC/MS, 3D MS, and 2D and 3D PDA data Via Connect to1ย or with help of ACD/Empower Add-on
MassLynx *.raw ย ย All files in the folder containing the _functns.inf file are necessary for data import Splitter available
Micromass OpenLynx *.rpt ย Splitter available UNIFI ย v1.9.4 Via Connect to1
1ย Connect to utility does not work in Citrix
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NMR
Affiliation Data Format File Type/Extension Desktop Application Support Spectrus JS Support Comments ACD/Labs Spectrus *.spectrus, *.gnr ย ย SpecManager *.esp ย ย Acorn NMR NUTS *.fid, *.nmr, *.2d ย ย Agilent (Varian) VNMR, VnmrJ, FDF, Chemagnetics
SpinSight*.data, *.fdf, *.txt, *.fid, fid,
phasefileย ย Optional parameter files: acq, proc, procpar, acq_2, text American National Standards Institute ASCII *.txt, *.prn, *.csv, *.asc ย Bruker DISNMR, UXNMR, XWINNMR, WINNMR, TopSpin ser, rr, fid, 1r, 1i, 2rr ย ย Optional parameter files: acqus, procs, acqu2, proc2s, fqs, fa1, fa2, fp1, fp2, title, intrng, tit, ti2 Felix NMR Felix *.* ย ย Gaussian Gaussian Output *.log, *.out ย GE Nicolet *.raw, *.* ย ย Omega *.* ย ย IUPAC JCAMP *.dx, *.jdx ย ย JEOL Alice, Alpha, Generic, Delta, Lambda *.gxd, ย ย Optional parameter files: exp.param, exp.par, Alice *.als ย ย Alpha/Lambda *.nmf, *.nmfid, *.nmdata, *.nmd ย ย Delta *.jdf, *.jdx ย ย EX/GX *.gxd ย ย Optional parameter files: *.gxp Generic *.bin ย ย Optional parameter files: *.hdr Magritek SpinSolve *.par, *.1d, *.2d ย ย Nanalysis NMReady *.dx ย ย Oxford Instruments *.fid, *.jdx ย ย PCNMR Lybrics *.* ย ย QOneTec *.nmr ย ย Tecmag MacNMR, NTNMR *.tnt, *.* ย ย Thermo Fisher Scientific Galactic *.spc ย ย picoSpin *.jdx ย ย -
Open Source
Affiliation Data Format File Type/Extension Desktop Application Support Spectrus JS Support American National Standards Institute ASCII *.txt, *.prn, *.csv, *.asc ย IUPAC JCAMP *.dx, *.jdx ย ย Pistoia Alliance HELM *.helm, *.xhelm ย ย ZIP *.zip ย Containing
supported data filesAt 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.
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Optical
Affiliation Data Format File Type/Extension Desktop Application Support Comments ACD/Labs Spectrus *.spectrus ย SpecManager *.esp ย Agilent ChemStation *.uv ย HP 84552A *.wav ย Agilent (Varian) Cary UV *.b*, *.d* ย American National Standards Institute ASCII *.txt, *.prn, *.csv, *.asc ย Single, dual, and multicolumn Bruker OPUS *.* ย DeltaNu *.spc ย Foss NIRSystems *.da ย IUPAC JCAMP *.dx, *.jdx ย Single and multispectra JASCO J-700 *.jws ย LabControl *.uvd, *.irs ย Matlab/Eigenvector Research DSO *.mat ย Mesophotonics *.spc ย Ocean Optics *.* ย PerkinElmer IR Data Manager *.sp ย Renishaw *.spc ย Shimadzu IR *.irs ย Smiths Detection SensIR *.spc ย Spectacle *.uvd, *.irs ย Thermo Fisher Scientific Galactic *.spc ย Mattson *.* ย Nicolet OMNIC *.spa, *.spg ย Waters Empower 2 and 3 ย Via Connect to1ย or using an ACD/Empower Add-on MassLynx *.inf ย Millennium ย Via Connect to1 1ย Connect to utility does not work in Citrix
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Structure Drawing
Affiliation Data Format File Type/Extension Desktop Application Support Spectrus JS Support Comments Chemical Drawings ACD/Labs ChemSketch *.sk2 ย ย ChemAxon Marvin Sketch *.mrv ย Input only Dassault Systรจmes BIOVIA Draw *.skc ย Formerly ISIS Sketch, MDL Draw, Symyx
Draw, and Accelrys DrawRevvity ChemDraw *.cdx, *.cdxml, *.chm ย Input only for cdxml files Adobe Acrobat *.pdf ย Output only Chemical Structures and Reactions Chemical Markup Language *.cml ย Output only FASTA *.fasta and other ย Peptide sequences InChI Text string ย InChIKey Text string ย Output only MOL files *.mol ย ย Pistoia Alliance HELM *.helm, *.xhelm ย Peptide sequences, input only for
xhelm filesReaction Files *.rxn ย SMILES Text string ย Images GIF image *.gif ย JPG image *.jpg ย Input only Paintbrush *.pcx ย Output only PNG image *.png ย TIFF Bitmap *.tif ย Output only Windows Bitmap *.bmp, *.dib ย Metafile *.wmf ย
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)
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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
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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
Canโt find what youโre
interested in?
We are continually adding new data formats to our list and expanding our integration capabilities. If you cannot find what you are looking for, please contact us. We are happy to deepen or develop partnerships to support you better.