ACD/Structure Elucidator

Efficiently resolve unknown structures that are consistent with ALL experimental data


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Structure Elucidator is a complete software package that helps in the elucidation of unknown structures. It extracts information from various analytical techniques (NMR, MS, UV-IR, and chromatography) in all instrument formats to generate potential structures that are consistent with the data provided.

The software can improve your elucidation workflow in a variety of ways: by generating a complete set of all structures that fit the experimental data; by offering viable alternatives to a proposed structure; and by supporting the use of other analytical information to narrow down the structural possibilities—all helping to resolve structures faster and more efficiently.

Features



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  • Vendor neutral analytical data processing for NMR, MS, UV/IR, and chromatography techniques.
    Vendor File Format Required Parameter Files Optional Parameter Files
    ACD/Labs, Inc. *.esp, *.txt
    Acorn NMR, Inc. *.fid, *.nmr, *.2d
    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
    Varian, Inc. data, *.fdf, fid0001.fdf, *.txt, fid, phasefile acq, proc, procpar acq_2, text

    † 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 *.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 Under development
    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.
    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™ (GC) and Pegasus® (LC) 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
    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
    Vendor Data Format File Format Comments
    Agilent Technologies HP 84552A *.wav
    ChemStation † *.uv
    ASCII single, dual and multicolumn *.txt; *.prn; *.csv; *.asc
    Bruker OPUS *.*
    DeltaNu *.spc
    Dionex Chromeleon † "Connect to" ability available
    Foss NIRSystems *.da
    JASCO Corporation J-700 *.jws
    JCAMP, JCAMP multispectra *.dx; *.jdx
    LabControl *.uvd; *.irs
    MATLAB DSO † *.mat †
    Ocean Optics *.*
    PerkinElmer Instruments *.sp
    Shimadzu IR *.irs
    Thermo Scientific Galactic *.spc
    Mattson *.*
    Nicolet OMNIC *.spa; *.spg
    Varian Cary UV *.b*; *.d*
    Waters Corporation † Empower and Empower 2 "Connect to" ability available
    MassLynx *.inf
    Millennium 32 "Connect to" ability available

    † Diode Array Detector (DAD) support for hyphenated data.

  • Dereplication of known compounds—search the internal library of 2 million structural fragments.
    The internal library of ACD/Structure Elucidator contains over 2 million structural fragments from ~410,000 compounds. Searching this extensive database before getting stuck into an elucidation will save time in the identification of known fragments consistent with the analytical data. Download our application note to learn more about applying this library in dereplication: "Dereplication of a Natural Product by NMR: A Three Stage Approach".
  • Computer assisted structure elucidation (CASE) using NMR, MS, UV-IR, and chromatography data.
  • NMRSync—automatically synchronize peak picking and assignment across all spectra for a particular dataset.
  • Structure evaluation—automatically compare predicted and experimental NMR spectra and receive a match factor.
  • Database experimental spectra, chemical structures, analysis results, and user data and notes.
  • Determine relative stereochemistry—optimize structures in 3D and determine stereochemistry with NOESY and ROESY data.

Full List of Features

Benefits

  • Resolve structures faster and more efficiently by collectively applying all your analytical data.
  • Generate a complete set of structures that fit the experimental data provided.
  • View viable alternatives to a proposed structure based on predicted NMR spectra for your compound.

Download the Structure Elucidator brochure.

Challenge Us!

We are eager to show you what Structure Elucidator can do for your projects. To date, ACD/Labs has received over 100 structure elucidation challenges from groups around the world, and our Application Scientists have maintained a 100% success rate. Send us your data for our Structure Elucidation Challenge!