ACD/Structure Elucidator Suite

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 neutral analytical data processing for NMR, MS, UV/vis, FT-IR, and chromatography techniques
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

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
ASCII^a	.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)
GE	. (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^a	*.spc
Thermo Scientific^a	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
Hitachi	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)
National Institute of Standards and Technology	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
PerkinElmer	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
Thermo Scientific	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
Agilent	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
Waters Corporation	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
ACD/Labs	Matrix ^a	*.txt
Agilent	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, C.01.04	*.D	UV, LC-UV and LC-MS Entire .D folder should be used .ms, .ch, .uv
	EZChrom	*.dat	UV traces only. Requires vendor software on same computer.
	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, C.01.08, C.01.09	*.D	UV, LC-UV and LC-MS Entire .D folder should be used .ms, .ch, .uv
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	LCMS-IT-TOF	*.lcd	LC-MS and LC-UV¹ Requires vendor software on same computer
Shimadzu Corporation	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; 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		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

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

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

Poster
Evaluation of the Benefit and Informing Capability of 2D NMR Experiments for Structure Elucidation Using CASE Software

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

Webinar
Webinar II: What's in my NMR tube? An overview to the process of structure characterization

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

Blog Article
Shining a Light on Dark Data | How Pfizer collects analytical knowledge for access and reuse from anywhere, at any time

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

Ready to learn more?

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.