ACD/MS-ID Workbook simplifies the process of verifying proposed structures and characterizing unknown compounds through advanced interpretation algorithms that streamline your daily workflow.The software also facilitates knowledge-sharing through the creation of libraries of structures, spectra, and chromatograms, along with customized reporting capabilities.
MS-ID Workbook handles mass spectroscopy data from most major instrument vendors including AB SCIEX, Agilent, Bruker, LECO, PerkinElmer, Shimadzu, Thermo, Waters, and more (including mzML). The software allows scientists the freedom to choose the best instruments for each particular need, while processing and interpreting data in a single uniform environment.
MS-ID Workbook includes built-in tools designed to quickly characterize unknown compounds and confirm proposed structures, simplifying workflows in drug discovery and development, chemical forensics, and environmental and agrochemical research. The software can generate elemental compositions (molecular formulae) and fragmentation trees for specified molecules or ions, allowing users to verify the fit between experimental results (such as CID spectra) and proposed structures.
The fragmentation prediction is explicitly rule-based, with well-defined algorithms ensuring accuracy. Fragmentation possibilities are presented in a fragment tree that can be edited and pruned for a clear understanding of results. Easily perform Auto Assignment of experimental mass spectra (MS and MSn) with fragment ions using a known compound, and transfer those assignments to other experimental spectra from different samples or related compounds.
Capturing analytical knowledge in a manner that it can be easily accessed and reapplied is a challenge in most laboratories. MS-ID Workbook enables the creation of fully searchable databases of mass spectra, chromatograms, and UV spectra together with structures, assignments, annotations, and other associated data.
By capturing not only the analytical data but also the relationship between structure and spectrum, and the human interpretations used as justification, MS-ID Workbook enables effective sharing of knowledge among colleagues.
Database records can include multiple spectra, chromatograms, structures, text data, pictures, and links to reports or spreadsheets; and can be searched by a variety of structure, spectral, and text-based parameters.
MS-ID Workbook includes an array of capabilities for workflow automation, speeding up routine manual processing operations, automating migration of old
data files, or populating spectral databases with predicted properties. Custom integration with other applications, such as LIMS, facilitates workflows and
expands laboratory informatics systems with analytical chemistry capabilities.
More on ACD/Labs Scripting and Automation 
ACD/MS-ID Workbook also includes general processing tools for NMR, IR, Raman, chromatography, and other analytical techniques; support for most instrument vendor data formats; and assistance with chemical structure confirmation.
List of Key Features
