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.
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
- 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 stereochemistry—optimize structures in 3D and determine the stereochemistry of the structure 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 |
| 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 Scientifica | *.spc | ||
| picoSpin (*.jdx) |
a File export is also supported (in the case of JCAMP, for 1D NMR only).
| Vendor | Data Format | Extension | Comments |
|---|---|---|---|
| ACD/Labs | ACD/Spectrus ACD/SpecManager |
*.spectrus, *.esp | |
| 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 | ||
| 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. | |
| PerkinElmer | TOFData | *.tofdata* | |
| TOFData Centroid | *.tofline | ||
| SCIEX | PE SCIEX API to Piff | *.~pi, *.~piff | |
| Shimadzu Corporation | LCMS-IT-TOF | *.lcd | LC-MS and LC-MSn data only. Requires vendor software on same computer. |
| GCMSsolution | *.qgd | GC-MS data | |
| LCMSsolution | *.qld | DAD data and single wavelength chromatograms. May require vendor software on same computer. | |
| LabSolutions | *.lcd, *.qgd | ioModule supports QTOF data and TIC or SIM traces. | |
| Thermo Scientific | Xcalibur | *.raw | Data splitting by Scan Filter parameters is available. |
| Galactic | *.spc | Export is available for single MS only. | |
| Unidata | netCDF | *.cdf, *.nc | Splitter available. |
| Varian | 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) |
|
Import is no longer supported | |
| 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 | ||
| UNIFI | via Connect to1 | ||
| 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. |
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 | HP 84552A | *.wav | |
| ChemStation a | *.uv | ||
| 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/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 | ||
| Open Source | ASCII a | *.txt; *.prn; *.csv; *.asc | |
| 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 |
|
| 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 |
|
| EZChrom | *.dat | UV traces only. Requires vendor software on same computer. | |
| AB SCIEX | Analyst | *.wiff | LC-UV and LC-MS |
| 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 | |
| PerkinElmer | TotalChrom™ | *.raw | Import was supported via Connect to2 until ACD/Labs products v. 2018 |
| Pic Solution | *.dat.csv | LC traces | |
| Shimadzu Corporation | 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 | |
| Xcalibur | *.raw | LC-MS, LC-UV and UV traces | |
| Chromeleon 6; 7 | UV and LC-UV, via Connect to2, or using an ACD/Chromeleon Add-on LC-MS data can only be imported for v.7.2 and later, using the Add-on |
||
| Generalized Analytical Markup Language Hierarchy (GAML) | *.gaml | LC-UV and LC-MS data | |
| Unidata | netCDF | *.cdf, *.nc | 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 | *.arw | LC-UV | |
| Empower 2 and 3 | UV, LC-UV and LC-MS traces, via Connect to2 or using an ACD/Empower Add-on | ||
| 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.