ACD/Structure Elucidator Suite Challenge

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.

Contact elucidator@acdlabs.com for instructions on how to submit data.*
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 submitting large non-proprietary datasets, upload the data to http://filex.acdlabs.com/ followed by copy/paste of the upload file address to your e-mail message.

Accepted File Formats:

NMR
MS

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 checkmark checkmark *.spectrus, *.esp
Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems checkmark *.ms, *.yep DAD data and single chromatogram curve are imported also. Splitter available
ChemStation checkmark *.ms Splitter available
LC TOF checkmark *.wiff  
MassHunter (6000 series) checkmark *.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 checkmark *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available. UV data not currently imported
checkmark See above LightSight—Spectra are 'pushed' via ACD/Labs (NetCDF)
Analyst QS checkmark *.wiff Single mass spectra, LC-MS and most LC-MSn imported. Splitter available
Analyst TF checkmark *.wiff
Applied Biosystems Mariner Data Explorer ASCII LC/MS checkmark *.txt LC-MS data only
Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap checkmark *.yep LC-MS and DAD data
Bruker Compass (accurate mass data) checkmark *.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 checkmark *.dat Not supported in ACD/Spectrus products
M-8000 and D-7000 checkmark *.msd; *.dad LC-MS and DAD data
JEOL (Japan) JEOL-DX checkmark *.jsp, *.jpf, *.jmc Single mass spectra and chromatogram curves
JEOL K9 checkmark *.spe LC(GC)-MS data
LECO Corporation ChromaTOF-HRT™ for Citius™ (LC) and Pegasus® (GC) HRTs checkmark *.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 checkmark *.ms2 Single mass spectra and LC(GC)-MS data
Matlab/Eigenvector Research DSO format checkmark checkmark *.mat Single mass spectra and LC(GC)-MS data
National Institute of Standards and Technology NIST MS Software checkmark *.msp Uses Lib2NIST to convert .msp to supported format (.hpj or .sdf)
NIST SDF Library checkmark *.sdf Splitter available
Shimadzu Corporation LCMS-IT-TOF checkmark *.lcd LC-MS and LC-MSn data only. Requires vendor software on same computer.
GCMSsolution checkmark *.qgd GC-MS data (v11)
LCMSsolution checkmark *.qld DAD data and single chromatogram curve are also imported. May require vendor software on same computer
Thermo Scientific Xcalibur checkmark *.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 checkmark *.dat Splitter available
Galactic checkmark *.spc Export is available for single MS only
Unidata netCDF checkmark *.cdf, *.nc Splitter available
Varian, Inc. 1200 checkmark *.dat Splitter available
XMS checkmark *.xms, *.sms Splitter available
Saturn 2000 checkmark *.sms Splitter available
Waters Corporation MassLynx checkmark *.raw All files in the folder containing the _functns.inf file are necessary for data import. Splitter available
Micromass OpenLynx checkmark *.rpt Splitter available
Millennium32 (2D and 3D PDA data) checkmark "Connect to" ability available
Empower (2D and 3D PDA data) and Empower 2 (2D and 3D PDA data) checkmark "Connect to" ability available
Empower (3D MS data) checkmark LC-MS data only
Open Source ASCII checkmark checkmark *.txt Single MS only
JCAMP checkmark checkmark *.dx, *.jdx Splitter available
mzML checkmark checkmark
netCDF checkmark checkmark *.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.