ACD/Labs MS WorkBooks

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.

Advanced Processing & Interpretation

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

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.

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.

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

• Automatically detect peaks upon data import

• Manually adjust integration and peak detection settings

• Utilize the included features of ACD/Labs component detection algorithm and 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

• 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

• Identify adducts—with or without the exact formula

• Automate the process of analyzing or monitoring batches of samples

• Utilize the included features of ACD/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

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.