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 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 filesEZChrom *.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 computerLCSolution *.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-onMassLynx *.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
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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, *.uvLC/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 NetCDFAnalyst 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
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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,
phasefileOptional 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 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 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
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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 ChemAxon Marvin Sketch *.mrv Input only Dassault Systèmes BIOVIA Draw *.skc Formerly ISIS Sketch, MDL Draw, Symyx
Draw, and Accelrys DrawRevvity 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 filesReaction 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)
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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
Can’t find what you’re
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.