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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.

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

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:

NMR
MS


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 Scientific *.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.

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:

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.