
Structure Elucidator Suite is a complete software package that helps in the elucidation of unknown structures. It extracts information from various analytical techniques (NMR, MS, UV-IR, and chromatography) in all instrument formats to generate potential structures that are consistent with the data provided.
The software can improve your elucidation workflow in a variety of ways: by generating a complete set of all structures that fit the experimental data; by offering viable alternatives to a proposed structure; and by supporting the use of other analytical information to narrow down the structural possibilities—all helping to resolve structures faster and more efficiently.
| 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 | ![]() |
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*.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 | |
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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 | ![]() |
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*.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 | ![]() |
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*.txt | Single MS only |
| JCAMP | ![]() |
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*.dx, *.jdx | Splitter available | |
| mzML | ![]() |
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| netCDF | ![]() |
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*.cdf, *.nc | Single MS and LC(GC)-MS data |
| 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.
With more than a decade of development, Structure Elucidator Suite has featured in more than 30 peer-reviewed articles on Computer-Assisted Structure Elucidation, including the most-accessed article of all time in the Journal of Cheminformatics. Click to see the complete list.
We are eager to show you what Structure Elucidator Suite can do for your projects. To date, ACD/Labs has received over 100 structure elucidation challenges from groups around the world, and our Application Scientists have maintained a 100% success rate. Send us your data for our Structure Elucidation Challenge!