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ACD/Structure Elucidator Suite

ACD/Structure Elucidator Suite: How It Works
ACD/Structure Elucidator Suite: How It Works

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
Click to view slideshow

Capabilities

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,
*.* (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.

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.

Vendor Data Format Extension Comments
Agilent Technologies 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep UV, LC-UV and LC-MS
ChemStation

Rev. B.02.01, B.03.01, B.04.01, B.04.02, B.04.03,

Rev. C.01.04
*.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
Open Lab C v.1.04 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
Open Lab Rev. C.01.07 *.D UV, LC-UV and LC-MS
Entire *.D folder should be used
*.ms, *.ch, *.uv
EZChrom *.dat UV traces only.
AB SCIEX Analyst *.wiff LC-UV and LC-MS
Bruker Daltonics and Agilent Technologies Agilent or Bruker LC/MS Ion Trap *.yep LC-UC and LC-MS
Bruker Compass (accurate mass data) *.D LC-MS, LC-UV, UV

Entire *.D folder structure should be used.
Shimadzu Corporation LCMS-IT-TOF *.lcd LC-MS and LC-UV. Requires vendor software on same computer.
LCMSsolution *.qld LC-MS, LC-UV and UV traces

May require vendor software on same computer
Thermo Scientific Xcalibur *.raw LC-MS, LC-UV and UV traces
Chromeleon® 6 UV and LC-UV, via Connect to
Unidata netCDF *.cdf LC-MS, LC-UV and UV traces
Waters Corporation MassLynx *.raw LC-UV and LC-MS
Micromass OpenLynx *.rpt LC-UV and LC-MS
Empower LCUV data 1 *.arw LC-UV
Empower 2 and 3   UV, LC-UV and LC-MS traces, via Connect to.
PerkinElmer® TotalChrom™ 2 *.raw UV chromatograms via Connect to

1 Support for hyphenated data involving Diode Array Detector (DAD)
2 "Connect To"

Benefits

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.

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