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.
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||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,
|acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2||title, intrng, *.tit, *.ti2|
|GE||*.raw, *.* (Nicolet)|
|JEOL Ltd.||*.als, *.nmfid, *.nmf, *.nmdata, *.nmd, *.gxd, *.bin, *.* (Delta)||*.gxp, *.hdr||exp.param, exp.par|
|Tecmag||*.tnt, *.* (MacNMR)|
† File export is also supported (in the case of JCAMP, for 1D NMR only)
|Agilent Technologies||1100 Series LC/MSD Quad and Ion Trap Systems||*.ms, *.yep||DAD data and single chromatogram curve are imported also. Splitter available|
|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|
|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|
|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.
|Vendor||Data Format||File Format||Comments|
|Agilent Technologies||HP 84552A||*.wav|
|ASCII single, dual and multicolumn||*.txt; *.prn; *.csv; *.asc|
|Dionex||Chromeleon †||"Connect to" ability available|
|JCAMP, JCAMP multispectra||*.dx; *.jdx|
|MATLAB DSO †||*.mat †|
|Nicolet OMNIC||*.spa; *.spg|
|Varian||Cary UV||*.b*; *.d*|
|Waters Corporation †||Empower and Empower 2||"Connect to" ability available|
|Millennium 32||"Connect to" ability available|
† Diode Array Detector (DAD) support for hyphenated data.
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.
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.
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.