ACD/MS Workbook Suite

Simplify Compound Screening and Structure Characterization Workflows

ACD/MS Workbook Suite brings together advanced tools and algorithms for mass spectrometrists who are characterizing and identifying compounds through LC/UV/MS and GC/MS data. The software also facilitates knowledge-sharing through the creation of libraries of structures, spectra, and chromatograms, and customized reporting capabilities.

MS Workbook Suite handles mass spectrometry data in most major instrument formats including AB SCIEX, Agilent, Bruker, LECO, PerkinElmer, Shimadzu, Thermo, Waters, and more. Use powerful processing and interpretation functionality to help characterize or identify compounds more quickly.

Complete list of supported file formats.

Advanced Processing & Interpretation

• Component Extraction

  Whether for non-targeted screening, deformulation, or other analysis where extracting as many components as possible is a priority, ACD/MS Workbook Suite utilizes unique technology including the IntelliXtract algorithm to extract components and reconstruct a spectrum for each component.

  Componentization begins with chromatogram extractions, and then accumulation of the features that form the mass spectrum associated with each component. Componentization ensures that relevant components are detected, even when present only at trace concentrations, or when co-eluting with other components. Peak tags are added to the data—indicating isotopes, acceptable ¹²C/¹³C ratios, adducts, multimers, neutral losses, fragment ions, and protonated or deprotonated molecule assignment providing reliable spectrum interpretation.

• Identification

  Apply tools for targeted screening using IntelliTarget technology to identify the presence or absence of known compounds in samples, at low or high concentrations, in complex matrices or clean samples.

  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.

  Simply add a structure, an elemental composition, or a mass number into the Table of Components to automatically extract a relevant mass chromatogram, or assign a peak to generate a mass spectrum. Color-coded 'MS Match' categories (Excellent, Good, and Poor) indicate the consistency of monoisotopic and isotope peaks with the experimental data.

• Characterization

  Built-in tools help to confirm compound structures. Further characterize and elucidate structures using molecular formula generation and fragmentation prediction to verify the fit between experimental results and proposed structures. MS Workbook Suite automatically assigns predicted fragments, from a user proposed parent compound, to experimental spectra for a clearer understanding of your results. Easily transfer assignments from one spectrum to another.

• List of Key Features
  • Import files for most major instrument vendor formats
  • Process chromatography, UV/IR, Raman, NMR and other analytical data in the same interface
  • View related MS spectra, UV spectra and chromatograms 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 and automated average subtract
  • Use structures with data
  • Check the consistency of isotope peaks and data with MS Match
  • Edit structures and dynamically extract chromatograms
  • Generate formulas
  • Simulate a spectrum for a given molecular formula
  • New ease of use improvements
  • Simplified entry to set/change/edit compound information and options
  • User customizable parameter settings
  • Automatically assign [M+H]+ or [M-H]- for each component
  • Resolve overlapping peaks and identify co-eluting components, with reconstructed pure component mass spectra (combined a couple of points here)
  • Label metabolite components based on the mass(es) of the parent drug(s), and a pre-defined list of phase I and phase II transformations (included with the software) or user defined transformations
  • Identify adducts—with or without the exact formula
  • Resolve overlapping peaks and co-eluting components
  • Automate to analyze or monitor batches of samples
  • Includes MS Fragmenter
  • Automatically predict fragmentation and assign fragment ions
  • Prune fragmentation trees
  • Separate fragments by chemical formula
  • Interact with spectral data
  • Easily transfer assignments from one spectrum to another
  • Update chromatograms and spectra to database
  • Search spectra against a database
  • Generate reports including user-configured templates

Knowledge Management—Create Databases of LIVE Spectra with Chemical Context

MS Workbook Suite 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 Workbook Suite 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
  • Store thousands of spectra simultaneously with the Group Macro command
  • 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

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/Labs Scripting and Automation

Multi-Technique Data Handling

ACD/MS Workbook Suite 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.

Process and analyze mass spectral data in an expert environment, and share knowledge more easily than ever before.

Expanded Capabilities with Advanced Add-On Modules for MS Workbook Suite

• ACD/Labs MS Structure ID - Quickly identify structures through integrated ChemSpider searching, structural filtering, and retention time prediction.
• ACD/IXCR: Intelligent Compound Recognition through Spectral Matching - Automatically extract chromatograms and identify components through spectral matches from internal or commercial databases.