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.
 |
ACD/ChemSketch |
| Vendor | File Format |
|---|---|
| ACD/Labs | *.sk2 |
| Adobe Acrobat (output only) | |
| 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 |
 |
NMR |
| Vendor | File Format | Required Parameter Files | Optional Parameter Files |
|---|---|---|---|
| ACD/Labs, Inc. | *.esp, *.txt | ||
| Acorn NMR, Inc. | *.fid, *.nmr, *.2d | ||
| 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 | ||
| Varian, Inc. | data, *.fdf, fid0001.fdf, *.txt, fid, phasefile | acq, proc, procpar | acq_2, text |
† 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 |  |
|
*.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 | |
Under development | |||
| 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. | |
| 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™ (GC) and Pegasus® (LC) 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 | |
| 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 |
 |
Chromatography |
| Vendor | Data Format | Import | Export | File Format |
|---|---|---|---|---|
| ACD/Labs Spectrum (*.esp) | ChromManager | |
|
*.esp |
| Matrix | |
|
*.txt | |
| ASCII | |
|
*.txt; *.prn; *.csv; *.asc | |
| Agilent | ChemStation1 | |
Entire *.D folder should be used*.ms, *.ch, *.uv1 | |
| EZChrom4 | |
*.dat | ||
| Dionex® | Chromeleon® 6 1,2 | |
||
| MATLAB® | DSO 1 | |
|
*.mat |
| PerkinElmer® | TotalChrom™ 2 | |
*.raw, *.rst, *.sep, *.sum | |
| Turbochrom™ 4 | |
*.rax | ||
| Shimadzu Corporation | LabSolutions1,3 | |
*.lcd | |
| Unidata | netCDF | |
|
*.cdf, *.nc |
| Waters® | Millennium® 32 1 | |
||
| Empower™ Empower 2 and 3 1,2 | |
|||
| MassLynx 1 | |
Entire *.raw folder should be used | ||
| Empower LCUV data 1 | |
*.arw | ||
| Thermo Fisher Scientific | Generalized Analytical XML | |
|
*.gaml |
1 Support for hyphenated data involving Diode Array Detector (DAD) 2 "Connect To" 3 For importing *.lcd files from the latest version 5.42SP2 we need in vendor's software, installed on the same computer 4 For importing *.dat files we need in vendor's software, installed on the same computer
 |
Curves and Plots |
| Vendor | File Format |
|---|---|
| JCAMP | *.dx; *.jdx |
| 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.
 |
Optical Spectroscopy |
| Vendor | Data Format | File Format | Comments |
|---|---|---|---|
| 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.
