ACD/Structure Elucidator Suite—Solve Unknown Structures

Are you doing everything you can with your structural data?

With ACD/Structure Elucidator Suite, scientists are able to perform rapid dereplication, advanced verification, speedily characterize structures using NMR and other techniques, and perform de novo elucidation for complex unknown structures.

With access to increasingly vast spectral libraries (including the ChemSpider database), Structure Elucidator Suite allows researchers to quickly find and verify chemical structures using experimental spectra, which have been previously identified (dereplication).

If a structure is not identified within the databases, scientists can then use the software to apply advanced algorithms and quantitatively evaluate the fit between a proposed structure and experimental spectra—even determining viable alternatives which may be a better match. The software includes a wide range of structure characterization and verification tools which are easily accessible.

For truly complex problems, Structure Elucidator Suite allows for de novo structure elucidation, generating a complete set of all structures which fit the correlations observed in the experimental data. It also supports the use of other analytical information to narrow down the structural possibilities—all helping to resolve structures more quickly and efficiently.

An example workflow using ACD/Structure Elucidator Suite

ACD/Structure Elucidator Suite Slideshow
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ACD/Structure Elucidator Suite includes all of the advanced processing and interpretive features and algorithms of ACD/NMR Workbook Suite and ACD/MS Workbook Suite. The key features of Structure Elucidator Suite are:

  • Vendor neutral analytical data processing for NMR, MS, UV/vis, FT-IR, and chromatography techniques
    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
    netCDF checkmark checkmark *.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.

    Vendor Data Format File Format Comments
    ACD/Labs ACD/Labs *.spectrus, *.esp
    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.

  • NMRSync—automatically synchronize peak picking and assignment across all spectra for a particular dataset
  • Dereplication—using internal and external libraries to search for previously determined structures
    The internal library of ACD/Structure Elucidator Suite contains over 2 million structural fragments from ~410,000 compounds, and the software can also access the ChemSpider database. Searching these extensive databases 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".
  • Find starting points for structure elucidation using the internal structural fragment library
  • 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 the stereochemistry of the structure using NOESY and/or ROESY data

Full List of Features


  • Efficiently identify previously characterized structures
  • Resolve structures faster and more efficiently by collectively applying all your analytical data in one place
  • 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

Now includes the ChemSpider Database

In collaboration with the Royal Society of Chemistry, ACD/Labs is pleased to distribute a ChemSpider database freely with ACD/Structure Elucidator Suite. The database includes ACD/Labs predicted NMR chemical shifts, structures, and ChemSpider ID numbers.

The Most Peer-Reviewed CASE Software on the Market

With over fifteen years of development, Structure Elucidator Suite is featured in more than 40 peer-reviewed articles on Computer-Assisted Structure Elucidation, a number which is always increasing. Click to see the complete list.

New Structure Elucidation Tutorials

To accompany the new book, "Computer-Based Structure Elucidation from Spectral Data", we have released a free downloadable tutorial software package* based on ACD/Structure Elucidator Suite. This software includes experimental spectra, allowing users to explore various CASE techniques, become familiar with the Structure Elucidator interface, and interact with the unique Molecular Connectivity Diagram.

*The software is free for educational use only, and does not import new analytical data/spectra or save results to a database.