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, *.gnr, *.esp, *.txt, *.smp | ||
| Acorn NMR, Inc. | *.fid, *.nmr, *.2d | ||
| Agilent (Varian, Inc.) | data, *.fdf, fid0001.fdf, *.txt, fid, phasefile, data* (VNMR, VnmrJ, SpinSight) | acq, proc, procpar | acq_2, text |
| ASCII† | *.txt; *.prn, *.csv, *.asc | ||
| Bruker Corporation | ser, rr, .fid, *r, 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, *.dat, *.* (Nicolet) | ||
| JCAMP† | *.dx; *.jdx | ||
| JEOL Ltd. | *.als, *.jdf, *.nmfid, *.bin,*.nmf, *.nmdata, *.nmd, *.gxd, *.bin, *.* (Alpha, Generic, Delta, Lambda) | *.gxp, *.hdr | exp.param, exp.par |
| Lybrics | *.* | ||
| Magritek | *.1d, *.2d | ||
| MSI Felix | *.* | ||
| Nanalysis | *.dx | ||
| NUTS | *.* | ||
| Oxford Instruments | *.fid | ||
| Q.OneTec | *.nmr | ||
| 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 | |
| AB Sciex | Analyst (data-dependent acquisition MS2) | ✔ | *.wiff (single sample) | ||
| 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 | Import no longer 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; LECO GC-TOF MS data is supported | |
| 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 LabSolutions |
✔ | *.lcd | LC-MS and LC-MSn data only For LabSolutions QTOF data import using 'Shimadzu IOmodule' |
|
| 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 |
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.