ACD/MS Workbook Suite provides mass spectrometrists with expert tools for identifying and characterizing compounds using LC/UV/MS & GC/MS data.
Employ the powerful IntelliXtract algorithm to ensure extraction of all relevant chromatographic components via our proprietary ion thread technology
Utilize the exclusive IntelliTarget algorithm for targeted screening of known compounds, to identify expected components, regardless of concentration or sample complexity.
Rapidly identify "known unknown" components using the Intelligent Component Recognition workflow to screen experimental MS data against internal or commercial spectral libraries (ex., Wiley and NIST).
Characterize components using built-in tools that generate molecular formulae and predict mass fragmentation, in order to verify experimental data fit with structure candidate hits.
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.
(included with MS Workbook Suite)
Streamline MS workflows by automating routine data processing, file migration, and population of structure databases with predicted physicochemical properties.
Integrate MS Workbook Suite with other applications, such as a laboratory information management system (LIMS), to augment laboratory informatics systems with enhanced analytical chemistry capabilities.
Use MS Workbook Suite to create fully searchable, live DBs of mass spectra, chromatograms, and UV spectra together with structure assignments, annotations, and other associated data.
Effectively share knowledge across organizations by not only capturing data, but also analytical interpretations, including relationships between spectra and structures.
Efficiently identify unknown components by using parent accurate mass values to predict molecular formulae, then use this data to search the integrated PubChem structure database. Perform additional structural and retention time filtering of database hits, and employ Auto Assignment to evaluate the top structure candidates.
Through direct partnership with Wiley, ACD/Labs offers multiple mass spectral databases for purchase in our native format (*.cfd). These databases include hundreds of thousands of MS spectra, covering a wide range of chemical types, that enhance ACD/MS Workbook Suite's screening, identification, and deformulation capabilities.
Mass spectrometrists can benefit from informatics solutions that offer advanced GC/MS & LC/MS component characterization functionalities. Read this eBook to learn how ACD/Labs' strategies enable vendor-agnostic data import & interpretation, seamless component extraction & identification, and simple & straightforward data management.
Read more
Improvements in mass spectrometry have generated an increasing demand for analysis of more complicated samples by MS. While LC and GC are effective at reducing sample complexity, co-elution of components is still not entirely avoidable. Join us to learn how vendor-neutral software can help you deformulate samples more efficiently leveraging knowledge from both the wider scientific community and your organization.
Watch on Demand
Learn how ACD/Spectrus addresses analytical data management challenges through a portfolio of interoperable products that link chemical and analytical data in a homogenous environment.
Read more
Read a case study that details how MS Structure ID Suite characterizes the structure of an unknown LC/MS component.
Read more
Read how a workflow combining MS Structure ID Suite and MS Workbook Suite can streamline known unknown ID.
Read more
Current deformulation scientists face MASSive exSPECtations they are required to detect, screen, and identify unknowns with increasing efficiency despite shrinking analytical group sizes, pressure to perform more diverse activities, increased outsourcing of work, and slow, tedious, and error-prone methods. As a result analysts are left with much less time to devote to complex deformulation projects, while being expected to streamline existing analytical procedures.
Watch on Demand
Ready to learn more?
Contact us to request a demonstration of our software, or to answer any questions you may have.
Contact Us for a Demonstration