Supported Data Formats

One of the strengths of our software is the ability to incorporate data from various analytical techniques and vendor file formats together, on a single software platform. Our software is compatible with most major instrument vendors’ formats in addition to industry standard and open source formats. We work closely with instrument vendors to ensure that new formats are added as technology evolves.

Click on each button to expand the file formats for that technique or product area.

NMR

ACD/Labs File Formats for NMR

Mass Spectrometry

ACD/Labs File Formats for Mass Spectrometry

Chromatography

ACD/Labs File Formats for Chromatography

Optical Spectroscopy

ACD/Labs File Formats for Optical Spectroscopy
Vendor File Format Required Parameter Files Optional Parameter Files
ACD/Labs *.spectrus, *.esp, *.txt
Acorn NMR, Inc. *.fid, *.nmr, *.2d
Agilent (Varian, Inc.) data, *.fdf, fid0001.fdf, *.txt, fid, phasefile acq, proc, procpar acq_2, text
ASCII† *.txt; *.prn, *.csv, *.asc
Bruker Corporation ser, rr, .fid, *r, 1i, 2rr,
*.* (DISNMR)
acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2 title, intrng, *.tit, *.ti2
GE *.raw, *.* (Nicolet)
JCAMP† *.dx; *.jdx
JEOL Ltd. *.als, *.nmfid, *.nmf, *.nmdata, *.nmd, *.gxd, *.bin, *.* (Delta) *.gxp, *.hdr exp.param, exp.par
Lybrics *.*
MSI Felix *.*
Tecmag *.tnt, *.* (MacNMR)
Thermo Scientific† *.spc

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

Vendor Data Format Import Export Extension Comments
ACD/Labs ACD/Labs *.spectrus, *.esp
Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep DAD data and single chromatogram curve are imported also. Splitter available
ChemStation *.ms Splitter available
LC TOF *.wiff  
MassHunter (6000 series) *.bin Entire *.D folder structure should be used. Agilent component requires Microsoft .NET version 2. DAD can be imported (V12) and MS/MS split controlled in newer versions
AB SCIEX Analyst *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available. UV data not currently imported
See above LightSight—Spectra are 'pushed' via ACD/Labs (NetCDF)
Analyst QS *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available
Analyst TF *.wiff
Applied Biosystems Mariner Data Explorer ASCII LC/MS *.txt LC-MS data only
Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap *.yep LC-MS and DAD data
Bruker Compass (accurate mass data) *.d Entire *.D folder structure should be used. Bruker component requires Microsoft .NET version 3.5. Possible issue noted for MaXis Impact data.
Hitachi LIT-TOF *.dat Not supported in ACD/Spectrus products
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
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
MasCom MASPEC II32 Data System MASPEC *.ms2 Single mass spectra and LC(GC)-MS data
Matlab/Eigenvector Research DSO format *.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
Shimadzu Corporation LCMS-IT-TOF *.lcd LC-MS and LC-MSn data only. Requires vendor software on same computer.
GCMSsolution *.qgd GC-MS data (v11)
LCMSsolution *.qld DAD data and single chromatogram curve are also imported. May require vendor software on same computer
Thermo Scientific Xcalibur *.raw Data splitting by Scan Filter parameters is available; format is supported only for Windows NT 4.0, Windows 2000, Windows XP, and Windows 7. Splitter available, to v2.2
Finnigan ICIS II *.dat Splitter available
Galactic *.spc Export is available for single MS only
Unidata netCDF *.cdf, *.nc Splitter available
Varian, Inc. 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) "Connect to" ability available
Empower (2D and 3D PDA data) and Empower 2 (2D and 3D PDA data) "Connect to" ability available
Empower (3D MS data) LC-MS data only
Open Source ASCII *.txt Single MS only
JCAMP *.dx, *.jdx Splitter available
mzML
netCDF *.cdf, *.nc Single MS and LC(GC)-MS data

If you are a Shimadzu customer or intend to import Shimadzu data, check if any Shimadzu software has already been installed on the same computer prior to installing any of the ACD/Labs mass spectrometry packages. Problems can occur if both are installed on the same computer. For further assistance, please contact ACD/Labs Technical Support.

Vendor Data Format Extension Comments
Agilent Technologies 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,

Rev. 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 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
EZChrom *.dat UV traces only.
AB SCIEX Analyst *.wiff LC-UV and LC-MS
Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap *.yep LC-UC and LC-MS
Bruker Compass (accurate mass data) *.D LC-MS, LC-UV, UV

Entire *.D folder structure should be used.
Shimadzu Corporation LCMS-IT-TOF *.lcd LC-MS and LC-UV. Requires vendor software on same computer.
LCMSsolution *.qld LC-MS, LC-UV and UV traces

May require vendor software on same computer
Thermo Scientific Xcalibur *.raw LC-MS, LC-UV and UV traces
Chromeleon® 6 UV and LC-UV, via Connect to
Unidata netCDF *.cdf 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 1 *.arw LC-UV
Empower 2 and 3   UV, LC-UV and LC-MS traces, via Connect to.
PerkinElmer® TotalChrom™ 2 *.raw UV chromatograms via Connect to

1 Support for hyphenated data involving Diode Array Detector (DAD)
2 "Connect To"

Vendor Data Format File Format Comments
ACD/Labs ACD/Labs *.spectrus, *.esp
Agilent Technologies HP 84552A *.wav
ChemStation † *.uv
ASCII single, dual and multicolumn *.txt; *.prn; *.csv; *.asc
Bruker OPUS *.*
DeltaNu *.spc
Dionex Chromeleon † "Connect to" ability available
Foss NIRSystems *.da
JASCO Corporation J-700 *.jws
JCAMP, JCAMP multispectra *.dx; *.jdx
LabControl *.uvd; *.irs
MATLAB DSO † *.mat †
Ocean Optics *.*
PerkinElmer Instruments *.sp
Shimadzu IR *.irs
Thermo Scientific Galactic *.spc
Mattson *.*
Nicolet OMNIC *.spa; *.spg
Varian Cary UV *.b*; *.d*
Waters Corporation † Empower and Empower 2 "Connect to" ability available
MassLynx *.inf
Millennium 32 "Connect to" ability available

† Diode Array Detector (DAD) support for hyphenated data.

Curves

ACD/Labs File Formats for Curves

ChemSketch

ACD/Labs File Formats for ChemSketch

Open Source

ACD/Labs File Formats for Open Source
Vendor File 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 File Format
JCAMP *.dx; *.jdx
ACD/Labs *.spectrus, *.esp
ASCII single, dual and multi column *.txt; *.prn; *.csv; *.asc
Galactic *.spc
Gatan *.dm3
TA Instruments *.*
PANalytical XRDML a)  
Bruker DIFFRAC-AT *.raw
Bruker DIFFRAC-PLUS *.raw
Sirius Analytical Instruments  
STOE XRPD *.raw

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.

Vendor File Format
ASCII† *.txt; *.prn, *.csv, *.asc
JCAMP† *.dx; *.jdx

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

We strive to support future analytical data format standardization efforts, such as AnIML. We are members of the Allotrope Partner Network participating in the creation of a standard analytical data framework (ADF), and support the Allotrope data format *.adf (beta version).


We are continually adding new data formats to our list. If you cannot find the format you are looking for, please contact us at info@acdlabs.com. 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.