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 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:
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 PubChem 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 configuration—optimize structures in 3D and determine the configuration using NOESY and/or ROESY data
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.
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
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.
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
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
Ready to learn more?
Contact us to request a demonstration of our software, or to answer any questions you may have.
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.
