ACD/Structure Elucidator Suite—Elucidate Unknown Structures

Structure Elucidation 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.

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, *.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
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. 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 *.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.