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 | 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, *.jdf, *.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 | ||
| 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 |
||
| 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. | |
| GCMSsolution | ✔ | *.qgd | GC-MS data (v11) | ||
| LCMSsolution | ✔ | *.qld | DAD data and single chromatogram curve are also imported. | ||
| 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.
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.