ACD/ChemAnalytical Workbook—Multi-technique Analytical Data Processing, Interpretation and Knowledge Management

ACD/ChemAnalytical Workbook

Do you frequently work with numerous instrumental analytical techniques and complex chemical mixtures? Would you like to use a spectral and chromatographic database of live data as a reference check, or to continue tapping into the knowledge of retiring experts? ACD/ChemAnalytical Workbook—designed for chemists and spectroscopists analyzing complex mixtures in chemical and food research, and production and testing laboratories—offers these unique capabilities.

All-in-one, multi-technique analytical data processing and interpretation

Multi-technique analytical data processing and interpretation provides capabilities for the full range of spectroscopic techniques: from HPLC and GC to LC/GC/UV/MS, GCMS, LCMS, IR, UV, NMR, TGA, DSC, XRPD, EELS, and other techniques; from most major instrument vendors. Sophisticated multi-vendor, multi-technique reports can be created at one click with customizable templates.

Supported Data Formats

Chemical Context

The software is equipped with chemical structure drawing and editing, and offers assistance with routine chemical structure confirmation, for a number of popular analytical techniques. When the chemistry of a sample is known and used in the experiment, software allows scientists to capture spectra/structure correlations, assignment and interpretations, and make them searchable to aid in future projects.

Scripting and Automation

An array of capabilities for workflow automation and batch handling is part of the software, speeding up routine manual processing operations, automating migration of old data files, or populating spectral databases. 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

Database Creation and Knowledge Management

Form your own reference spectral library covering numerous analytical techniques, to company-wide knowledge management and sharing systems, ACD/ChemAnalytical Workbook is a unique software application that helps find analytical data and radically speed up formulation, de-formulation, identification, and troubleshooting in a chemical environment. Numerous commercial spectral libraries are available for purchase, however an organization's own in-house database provides the most value for scientists. Spectral reference database of formulations, ingredients, and components; combined library of NMR, Optical, and GC-MS results; and plant support impurity reference library are just some of the examples—facilitated by the software’s ability to work with file formats from a broad array of instruments, expansive interpretation capabilities, and extensive search options. Accessible through both desktop and web interfaces, the knowledgebase helps troubleshoot and solve problems through review and comparison of current spectral data and the company’s legacy results and expertise, or work done by other teams or divisions. Data is searchable by:

  • Spectrum or chromatogram, full or partial
  • Spectral Properties (selected region, peak(s), chemical shifts, m/z, RI, retention time, more)
  • Metadata and user data related to spectrum or chromatogram
  • Structure, sub-structure, similar structure AND reaction or schema
  • Markush structure (partial chemical structure information)

Efficiently bring together, analyze, organize, and report information from numerous analytical techniques, and build spectral reference databases to reuse knowledge in current and future projects.

Need in-depth analysis of spectroscopic data?

Choose from the portfolio of Spectrus Workbooks with advanced, technique-specific algorithms for in-depth data processing and analysis.