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

  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)

• Mass Spectrometry

  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.

• Chromatography

  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"

• Optical Spectroscopy

  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

  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.

• ChemSketch

  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

• Open Source

  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).

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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.