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
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".
| Vendor | File Format | Required Parameter Files | Optional Parameter Files |
|---|---|---|---|
| ACD/Labs | *.spectrus, *.gnr, *.esp, *.txt, *.smp | ||
| Acorn NMR, Inc. | *.fid, *.nmr, *.2d | ||
| Agilent (Varian, Inc.) | data, *.fdf, fid0001.fdf, *.txt, fid, phasefile, data* (VNMR, VnmrJ, SpinSight) | acq, proc, procpar | acq_2, text |
| ASCII† | *.txt; *.prn, *.csv, *.asc | ||
| Bruker Corporation | ser, rr, .fid, *r, 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, *.dat, *.* (Nicolet) | ||
| JCAMP† | *.dx; *.jdx | ||
| JEOL Ltd. | *.als, *.jdf, *.nmfid, *.bin,*.nmf, *.nmdata, *.nmd, *.gxd, *.bin, *.* (Alpha, Generic, Delta, Lambda) | *.gxp, *.hdr | exp.param, exp.par |
| Lybrics | *.* | ||
| Magritek | *.1d, *.2d | ||
| MSI Felix | *.* | ||
| Nanalysis | *.dx | ||
| NUTS | *.* | ||
| Oxford Instruments | *.fid | ||
| Q.OneTec | *.nmr | ||
| 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 | |
| AB Sciex | Analyst (data-dependent acquisition MS2) | ✔ | *.wiff (single sample) | ||
| 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 | ||
| 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 |
||
| 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 | Import no longer 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; LECO GC-TOF MS data is supported | |
| 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 LabSolutions |
✔ | *.lcd | LC-MS and LC-MSn data only For LabSolutions QTOF data import using 'Shimadzu IOmodule' |
|
| GCMSsolution | ✔ | *.qgd | GC-MS data (v11) | ||
| LCMSsolution | ✔ | *.qld | DAD data and single chromatogram curve are also imported | ||
| 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 |
| 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 | ||
| Millennium32 | "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, 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. | |
| 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, UVEntire *.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 tracesMay 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† | *.arw | LC-UV | |
| Empower 2 and 3 | UV, LC-UV and LC-MS traces, via Connect to. | ||
| PerkinElmer® | TotalChrom™‡ | *.raw | UV chromatograms via Connect to |
† Support for hyphenated data involving Diode Array Detector (DAD) ‡ "Connect To"
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.