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Supported Data Formats

Spectrus uniquely supports data from various analytical techniques and vendor file formats together in a single software platform. Software applications on the Spectrus Platform natively import most major instrument vendors' formats in addition to industry standard and open source formats. ACD/Labs continues to work closely with instrument vendors to ensure that new formats are supported as technology evolves.

Click below to view the file formats supported by Spectrus.


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 Scientific *.spc    
picoSpin (*.jdx)    

a File export is also supported (in the case of JCAMP, for 1D NMR only).


Vendor Data Format Extension Comments
ACD/Labs ACD/Spectrus
ACD/SpecManager
*.spectrus, *.esp  
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  
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
Applied 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.
PerkinElmer TOFData *.tofdata*  
TOFData Centroid *.tofline  
SCIEX PE SCIEX API to Piff *.~pi, *.~piff  
Shimadzu Corporation LCMS-IT-TOF *.lcd LC-MS and LC-MSn data only. Requires vendor software on same computer.
GCMSsolution *.qgd GC-MS data
LCMSsolution *.qld DAD data and single wavelength chromatograms. May require vendor software on same computer.
LabSolutions *.lcd, *.qgd ioModule supports QTOF data and TIC or SIM traces.
Thermo Scientific Xcalibur *.raw Data splitting by Scan Filter parameters is available.
Galactic *.spc Export is available for single MS only.
Unidata netCDF *.cdf, *.nc Splitter available.
Varian 1200 *.dat Splitter available.
XMS *.xms, *.sms Splitter available.
Saturn 2000 *.sms Splitter available.
Waters Corporation 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
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
UNIFI   via Connect to1
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.

a File export is also supported
1 Connect to utility requires vendor software on same computer. It doesn’t work in Citrix.


Vendor Data Format Extension Comments
ACD/Labs ACD/Spectrus
ACD/SpecManager
*.spectrus
*.esp
Matrix a *.txt
Open Source ASCII a *.txt; *.prn; *.csv; *.asc
Agilent 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep UV, LC-UV and LC-MS
ChemStation
Rev. B.02.01, B.03.01, B.04.01, B.04.02, B.04.03, C.01.04
*.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
Open Lab C v.1.04 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
Open Lab 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
EZChrom *.dat UV traces only. Requires vendor software on same computer.
AB SCIEX Analyst *.wiff LC-UV and LC-MS
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 used.
MATLAB DSO a *.mat
PerkinElmer  TotalChrom™ *.raw Import was supported via Connect to2 until ACD/Labs products v. 2018
Pic Solution    *.dat.csv LC traces
Shimadzu Corporation LCMS-IT-TOF *.lcd LC-MS and LC-UV1
Requires vendor software on same computer.
LCMSsolution *.qld LC-MS, LC-UV and UV traces
May require vendor software on same computer
Thermo Scientific Atlas PDA and DAD traces via Connect to2, or using an ACD/Atlas Add-on
Xcalibur *.raw LC-MS, LC-UV and UV traces
Chromeleon 6; 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
Unidata netCDF *.cdf, *.nc LC-MS, LC-UV and UV traces
Waters Corporation MassLynx *.raw LC-UV and LC-MS
Micromass OpenLynx *.rpt LC-UV and LC-MS
Empower LCUV data *.arw LC-UV
Empower 2 and 3 UV, LC-UV and LC-MS traces, via Connect to2 or using an ACD/Empower Add-on
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 requires vendor software on same computer. It doesn’t work in Citrix.


Vendor Data Format Extension Comments
ACD/Labs ACD/Spectrus
ACD/SpecManager
*.spectrus, *.esp  
Agilent HP 84552A *.wav  
ChemStation a *.uv  
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 requires vendor software on same computer. It doesn’t work in Citrix.


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;
*.jdx
PANalytical 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.


Vendor Data Format
ACD/Labs *.sk2
Adobe Acrobat (output only) *.pdf
Symyx *.mol, *.sdf, *.rxn
ChemDraw *.chm, *.cdx
ISIS Sketch *.skc
InChI  
SMILES  
Chemical Markup Language (output only) *.cml
GIF image format *.gif
PNG image format *.png
JPG image format (input only) *.jpg
Windows Bitmap *.bmp, *.dib
Paintbrush (output only) *.pcx
TIFF Bitmap (output only) *.tif
HTML (output only) *.html
Windows Metafile *.wmf
ChemSketch 1.0 (input only) *.mst, *.rtp

  1. Some file formats require the installation of ChemBasic Goodies, a separate download and installation for freeware users
  2. You can still input structures from unsupported formats by opening the file with another program and pasting it into ACD/ChemSketch as an OLE object


Vendor Data Format
ASCIIa *.txt; *.prn, *.csv, *.asc
JCAMPa *.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.

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.