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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 PubChem 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 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.


Vendor Data Format Extension Comments
ACD/Labs ACD/Spectrus
ACD/SpecManager
*.spectrus, *.esp  
Agilent ChemStation a *.uv  
HP 84552A *.wav  
Agilent (Varian) Cary UV *.b*; *.d*  
ASCII single, dual and multicolumn   *.txt; *.prn; *.csv; *.asc  
Bruker OPUS *.*  
DeltaNu   *.spc  
Dionex Chromeleon a   via Connect to1 or using an ACD/Labs Chromeleon Add-on
Foss NIRSystems   *.da  
JASCO Corporation J-700 *.jws  
JCAMP, JCAMP multispectra   *.dx; *.jdx  
LabControl   *.uvd; *.irs  
MATLAB DSO a *.mat  
Ocean Optics   *.*  
PerkinElmer Instruments *.sp
Shimadzu Corporation IR *.irs  
Thermo Scientific Galactic *.spc
Mattson *.*  
Nicolet OMNIC *.spa; *.spg  
Waters Corporation Empower 2 and 3   via Connect to1 or using an ACD/Empower Add-on
MassLynx *.inf  

a Diode Array Detector (DAD) support for hyphenated data.
1 Connect to utility requires vendor software on same computer. It doesn’t work in Citrix.


Vendor Data Format Extension Comments
ACD/Labs ACD/Spectrus
ACD/SpecManager
*.spectrus
*.esp
Matrix a *.txt
Agilent 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep UV, LC-UV and LC-MS
ChemStation, OpenLab ChemStation Edition *.D UV, LC/UV and LC/MS
Entire *.D folder should be used, may include ms, *.ch, *.uv files
EZChrom, OpenLab EZChrom Edition *.dat UV traces only
Requires vendor software on same computer
OpenLab CDS Data can be imported via Connect to2, or using an ACD/OpenLab CDS Add-on
Bruker and Agilent Agilent or Bruker LC/MS Ion Trap *.yep LC-UV and LC-MS
Bruker Compass
(accurate mass data)
*.D LC-MS, LC-UV, UV
Entire *.D folder should be used
MATLAB DSO a *.mat
Open Source ASCII a *.txt; *.prn; *.csv; *.asc
PerkinElmer  TotalChrom™ *.raw Import was supported via Connect to2 until ACD/Labs products v. 2018
Pic Solution    *.dat.csv LC traces
SCIEX Analyst *.wiff LC-UV and LC-MS
Shimadzu Corporation LabSolutions CDS Data can be imported via Connect to2, or using an ACD/LabSolutions CDS Add-on
LCMS-IT-TOF *.lcd LC-MS and LC-UV1
Requires vendor software on same computer
LCMSsolution *.qld LC-MS, LC-UV and UV traces
May require vendor software on same computer
Thermo Scientific Atlas PDA and DAD traces via Connect to2, or using an ACD/Atlas Add-on
Chromeleon 6 and 7 UV and LC-UV, via Connect to2, or using an ACD/Chromeleon Add-on
Generalized Analytical Markup Language Hierarchy (GAML) *.gaml LC-UV and LC-MS data
Xcalibur *.raw LC-MS, LC-UV and UV traces
Unidata netCDF *.cdf, *.nc LC-MS, LC-UV and UV traces
Waters Corporation Empower LCUV data *.arw LC-UV
Empower 2 and 3 UV, LC-UV and LC-MS traces, via Connect to2 or using an ACD/Empower Add-on
MassLynx *.raw LC-UV and LC-MS
Micromass OpenLynx *.rpt LC-UV and LC-MS
UNIFI v1.9.4 via Connect to2

a File export is also supported.
1 To import *.lcd files from version 5.42SP2, vendor software should be installed on the same computer.
2 Connect to utility requires vendor software on same computer. It doesn’t work in Citrix.

Benefits

Includes the PubChem Database

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

Resources

CASE has made huge progress since it was first introduced, and is now considered a reference tool for solving very complex structures. However, there is always the question on what type of 2D experiments should be recorded in order to efficiently solve the problem at hand. In this poster we will examine the effect of various 2D spectra on the elucidation time, illustrated by three different examples.
Read more

Computer-Assisted Structure Elucidation (CASE) is a powerful approach for elucidating complex chemical structures. In a new featured article in Magnetic Resonance in Chemistry, ACD/Labs' Mikhail Elyashberg and Dimitris Argyropoulos discuss the most likely directions in which CASE will evolve based on its synergistic relationship with advances NMR experiments and computational chemistry.
Read more

Pfizer's Scientific Data Cloud (SDC) is helping scientists access information quickly and easily, respond to regulatory inquiries in a timely manner, and accelerating the product development pipeline. Read more about our joint webinar highlighting the use of ACD/Spectrus to handle analytical data within the SDC.
Read more

Here you can see our CASE system's timeline and how it corresponds to milestones in popular technology developments.
Read more

This mini-symposium will feature guest presentations from NMR experts at industry's leading companies, discussing how ACD/Labs software is being implemented into their analytical workflows to help accelerate R&D.
Register

The second session in this two-part webinar series will continue with unknown structure elucidation using CASE. We demonstrate how by using a molecular formula, CASE can find the chemical structure that best fits the data.
Watch on Demand

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.