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 continue to work closely with instrument vendors to ensure that new formats are supported as technology evolves.
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NMR
Vendor Data Format Required Parameter Files Optional Parameter Files ACD/Labs *.spectrus, *.gnr, *.esp, *.txt, *.smp Acorn NMR, Inc. *.fid, *.nmr, *.2d Agilent (Varian) data, *.fdf, fid0001.fdf, *.txt, fid, phasefile, data* (VNMR, VnmrJ, SpinSight) acq, proc, procpar acq_2, text ASCIIa *.txt; *.prn, *.csv, *.asc Bruker *.ser, *.rr, *.fid, *.1r, *.1i,
*.2rr, *.* (DISNMR, UXNMR, XWINNMR, WinNMR, TopSpin)acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2 title, intrng, *.tit, *.ti2 Felix *.* Galactic *.spc Gaussian Output *.log, *.out GE *.raw, *.* (Nicolet) *.* (Omega) JCAMP *.dx; *.jdx JEOL Ltd. *.als, *.jdf, *.nmfid, *.nmf, *.bin, *.nmdata, *.nmd, *.gxd, *.* (Alpha, Generic, Delta, Lambda) *.gxp, *.hdr exp.param, exp.par Lybrics *.* Magritek *.1d; *.2d MSI Felix *.* Nanalysis *.dx Nicolet *.dat NUTS *.* Oxford Instruments *.fid QOneTec *.nmr Tecmag *.tnt, *.* (MacNMR) Thermo Scientifica *.spc picoSpin (*.jdx) a File export is also supported (in the case of JCAMP, for 1D NMR only)
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Mass Spectrometry
Vendor Data Format Extension 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, *.uvApplied 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 JEOL (Japan) 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 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 format a *.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 Open Source ASCII a *.txt Single MS only JCAMP a *.dx, *.jdx Splitter available mzML netCDF a *.cdf, *.nc Single MS and LC(GC)-MS data 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 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 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 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 Millennium32 (2D and 3D PDA data) Import is no longer supported UNIFI v1.9.4 Via Connect to1 a File export is also supported
1 Connect to utility does not work in Citrix -
Chromatography
Vendor Data Format Extension Comments ACD/Labs Spectrus *.spectrus SpecManager *.esp Matrix a *.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 filesEZChrom *.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 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 usedMATLAB DSO a *.mat Open Source ASCII a *.txt; *.prn; *.csv; *.asc 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 computerLCMSsolution *.qld LC-MS, LC-UV and UV traces
May require vendor software on same computerThermo 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 a File export is also supported
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 -
Optical
Vendor Data Format Extension 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 -
Curves
Vendor Data Format ACD/Labs *.spectrus, *.esp ASCII single, dual and multi column *.txt; *.prn; *.csv; *.asc Bruker DIFFRAC-AT *.raw Bruker DIFFRAC-PLUS *.raw Galactic *.spc Gatan *.dm3 JCAMP,
JCAMP multispectra*.dx;
*.jdxPANalytical XRDML a PowDLL b *.* Sirius Analytical Instruments STOE XRPD *.raw TA Instruments *.* 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 -
ChemSketch
Vendor or File Format Data Format 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 formats *.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 format *.gif JPG image format *.jpg Input only Paintbrush *.pcx Output only PNG image format *.png TIFF Bitmap *.tif Output only Windows Bitmap *.bmp, *.dib Windows Metafile *.wmf -
Open Source
Vendor Data Format ASCII a *.txt; *.prn, *.csv, *.asc JCAMP a *.dx; *.jdx Pistoia Alliance *.helm; *.xhelm a File export is also supported (in the case of JCAMP, for 1D NMR only)
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.
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.