ACD/MS-Intelli Workbook
Screen for known compounds and identify unknowns
Designed for both targeted and non-targeted screening using mass spectrometry, ACD/MS-Intelli Workbook simplifies and automates the process of
extracting out unknown compounds and finding known components in mass spectral data. The software also facilitates knowledge-sharing through the creation of
libraries of structures, spectra, and chromatograms, along with customized reporting capabilities.
MS-Intelli 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.
Supported File Formats 
Automated Component Extraction and Identification
Whether for targeted /non-targeted screening, deformulation, or competitive analysis, MS-Intelli Workbook includes advanced algorithms that automate the
process of extracting and identifying chromatographic components.
Component Extraction
Using the unique IntelliXtract algorithm, MS-Intelli Workbook completely deconvolutes a mass chromatogram, ensuring that all relevant
components are detected—even at low abundances or when unresolved from other components. Peak tags are added to the data—indicating protonated or
deprotonated molecule ion assignment, isotopes, acceptable12C/13C ratios, adducts, multimers, neutral losses, and fragment ions providing reliable
mass spectrum interpretation.
Identification of Known Compounds
Targeted screening becomes effortless with IntelliTarget technology, which automatically identifies the presence or absence of known compounds in
both complex matrices and clean samples, at high or low concentrations. Relevant mass chromatograms are extracted based on associated structure, elemental
composition, or molecular weight, while color-coded 'MS Match' categories (Excellent, Good, and Poor) qualify the consistency between theoretical isotopic
pattern and the experimental data.
Search spectra against commercial or proprietary mass spectral libraries for rapid identification. Commercial libraries from Wiley and NIST are available in
ACD/Labs format to allow advanced searching without switching applications.
List of Key Features
- Includes IntelliXtract and IntelliTarget
- Automatically assign [M+H]+ or [M-H]- for each component
- Resolve overlapping peaks and identify co-eluting components, with reconstructed component mass spectra
- Identify common or user-defined adducts
- Automate to analyze or monitor batches of samples
- Import files for most major instrument vendor formats
- Process MS, chromatography, UV/IR, Raman, NMR and other analytical data in the same interface
- View related MS spectra, UV spectra and chromatograms together in the same interface
- Option to automatically detect peaks upon data import
- Manual adjustment of integration and peak detection
- Component detection algorithm and ACD/Labs’ LC/MS compare
- Manually extract chromatograms
- Generate spectra by manual or automated averaging and subtraction
- Use structures with data
- View feedback on the consistency of data with expected m/z and isotope pattern
- Add or edit structures and dynamically extract mass chromatograms
- Generate elemental or molecular formulae for specified masses
- Simulate a spectrum for a given molecular formula
- Update structures, chromatograms and spectra in a database
- Search spectra against a database
- Generate reports including user-configured templates
Knowledge Management—Create Databases of LIVE Spectra with Chemical Context
Capturing analytical knowledge in a manner that it can be easily accessed and reapplied is a challenge in most laboratories. MS-Intelli 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-Intelli Workbook enables effective sharing of knowledge among colleagues.
- Easily store, search, and retrieve annotated and interpreted data
- Share the specialist's interpretation of data to provide a better understanding in your organization
- Avoid duplication of effort
- Provide a collaborative platform for scientific research and development
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.
List of Databasing Features
- Search by peaks, spectra, formulae, molecular weights, full and partial chemical structure, and user data text.
- Search using Markush structures to find database entries for all possible structures.
- Search for different tautomeric forms of a structure.
- Hyperlink directly to electronic files, such as images and documents, in a database field.
- Create and search a database of neutral loss spectra.
- Show detailed analysis of information, such as peak labels and annotations, in the database curve windowpane.
- Browse and visualize the database's content One Record View, Table View, and Tile View
- Store and display images (BMP, JPEG, GIF, PNG) directly in the database screen form.
Use Automation and Scripting
MS- Intelli 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 
Multi-Technique Data Handling
ACD/MS-Intelli 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.
Screen MS data and identify components in an expert environment,
and share knowledge more easily than ever before.
