See for yourself how ACD/Structure Elucidator Suite can solve tough structural elucidation by challenging us with your data. Our Application Scientists have accepted data for many challenging elucidations, and have achieved a success rate of 100% to date.
Complete this form to submit your data** All data received is considered confidential and will not be disclosed to any third parties without explicit permission of the submitting party. ACD/Labs reserves the right to use the Company name of participants after the successful completion of the challenge.
Minimum Required Data†
- 1H–13C HMQC, HSQC, HSQC-DEPT, HSQC-TOCSY, or HETCOR
- 1H–13C HMBC, long-range HETCOR, or LR HETCOR variants
- 1H NMR Survey Spectrum
- 1H–1H: COSY, DQF–COSY, TOCSY with short (<= 30 ms mixing time)
- Molecular formula, mass spectrum or molecular weight (MF is preferred)
† Experimental raw data is preferred over tabularized data. For large non-proprietary datasets, we will provide you with instructions on how to submit the data after the form above has been submitted.
Accepted File Formats:
| 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 Scientifica | *.spc | ||
| picoSpin (*.jdx) |
a File export is also supported
| Vendor | Data Format | Extension | Comments |
|---|---|---|---|
| ACD/Labs | ACD/Spectrus ACD/SpecManager |
*.spectrus, *.esp | |
| 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 | |
| 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 | |
| PerkinElmer | TOFData | *.tofdata* | |
| TOFData Centroid | *.tofline | ||
| SCIEX | PE SCIEX API to Piff | *.~pi, *.~piff | |
| 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 | ||
| Shimadzu Corporation | GCMSsolution | *.qgd | GC-MS data |
| LabSolutions | *.lcd, *.qgd | ioModule supports QTOF data and TIC or SIM traces | |
| LCMS-IT-TOF | *.lcd | LC-MS and LC-MSn data only. Requires vendor software on same computer. | |
| LCMSsolution | *.qld | DAD data and single wavelength chromatograms. May require vendor software on same computer. | |
| Thermo Scientific | Galactic | *.spc | Export is available for single MS only |
| Xcalibur | *.raw | Data splitting by Scan Filter parameters is available | |
| Unidata | netCDF | *.cdf, *.nc | Splitter available |
| Varian | 1200 | *.dat | Splitter available |
| Saturn 2000 | *.sms | Splitter available | |
| XMS | *.xms, *.sms | Splitter available | |
| Waters Corporation | 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 | ||
| 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 | |
| UNIFI | Via Connect to1 |
a File export is also supported
1 Connect to utility requires vendor software on same computer. It doesn't work in Citrix.
CDS (Chromatography Data System) Support
| Vendor Format | RAW | Processed | Comments |
| Agilent OpenLab 2.5 (tested on 2.3, 2.4) | ✓ | ✓ | |
| Agilent OpenLab ChemStation C.01.10* | ✓ | ✓ | |
| Shimadzu LabSolutions CDS 1.4.7.2948** | ✓ | ✓ | Requires LAIK module for CDS access |
| Thermo Atlas 8.3 (product version 9.00.0.10711)*** | ✓ | ✓ | Atlas will be phased out by Thermo |
| Thermo Chromeleon 7.2.10 | ✓ | ✓ | |
| Waters Empower 3 FR5 | ✓ | ✓ | |
| Waters UNIFI 1.9.4 |
LC/UV/MS and LC/UV supported unless otherwise noted
* Processed data imported if OpenLab ChemStation and Spectrus Processor installed on same machine
** LAIK module is only required for LabSolutions that is installed as a DB CDS. The customer should have it installed if they have LabSolutions CDS.
*** Only single channel chromatograms
When it comes to structure elucidation, the more information you have, the better. So if you have any of the following data please send it along as well:
- 13C NMR Simple Survey or tabularized 13C shifts, multiplicities, and intensities
- For nitrogen-containing compounds: 15N–1H HMQC or HSQC
- For nitrogen-containing compounds: 15N–1H HMBC
- IR spectrum or tabularized data
- MS spectrum or table of peaks
- Other general information, such as starting materials, related molecules (e.g., parent family of natural products), derivatives, metabolites, etc.
- TOCSY (any mixing time)
- XCORFE and other long-range Heteronuclear correlation experiments
- INADEQUATE
- DEPT, APT
- NOESY, NOE-Difference data, ROESY (depending on mixing scheme)
- Information of any impurities present in the data
See a few of the structures that have been resolved through the Elucidator Challenge.
* All data received is considered confidential and will not be disclosed to any third parties without explicit permission of the submitting party. ACD/Labs reserves the right to use the Company name of participants after the successful completion of the challenge.