ACD/Optical Workbook provides advanced processing, interpretation and knowledge-sharing tools for analytical chemists and specialists working with optical spectroscopy techniques. The application covers the entire optical spectroscopy range from 1 cm-1 to 100,000 cm-1 (100 to 10,000,000 nm) encompassing ultraviolet, visible, near-infrared, middle-infrared, far-infrared, and Raman techniques.

• Apply expert processing algorithms to raw, and previously processed data
• Extract answers from your data with advanced interpretation tools
• Create and share live optical databases

Optical Workbook also offers general processing tools for NMR, LC/UV/MS,IR, Raman, and other analytical techniques; support for most instrument vendor data formats; and assistance with chemical structure confirmation.

Advanced Processing and Interpretation

Peak deconvolution

Model an experimental spectrum with a sum of analytical peak functions: Gauss, Lorentz or Mixed (Gauss+Lorentz). Peak positions, intensities, widths and shapes (fraction of Lorentz function, in the case of the Mixed model) are adjusted during the iterative optimization procedure in order to fit the calculated summary curve to the points in the experimental spectrum.

Resolve components and extract pure component spectra from mixtures

An expert multivariate curve-resolving algorithm, SIMPLISMA (SIMPLe-to-use Interactive Self-modeling Mixture Analysis), is applied to a series of mixture spectra where component concentrations are varied, for example, as a result of a process evolving over time. Component spectra and relative concentrations can be extracted from the mixture without the need of standards or knowledge of the components involved.

The Coblentz IR database

Free for one year with Optical Workbook, the Coblentz IR Database contains over 9,500 IR spectra collected and reviewed by the Coblentz Society.

Find likely functional groups for an unknown infrared or Raman spectrum

Click a peak in an unknown IR or Raman spectrum to generate a list of functional groups; highlight a structural fragment to see where its band would be; or propose a structure and let the software verify the presence of the various structure fragments.

Chemical Context

Whether working on a group project or an isolated problem, Optical Workbook gives you the ability to annotate your data, draw or import structures, and attach those structures to your data. Data from multiple experiments of the same or various types can be stored together allowing you to retain and reuse the knowledge you acquire through each step of the process.

Knowledge Management

Capturing and sharing infrared and Raman spectroscopic knowledge is a serious challenge in most laboratories. Create databases of live spectra to aid future research, for all supported optical techniques. ACD/Labs' unique chemical and analytical knowledge management solutions allow you to capture the relationship between structure and spectra, and save the human interpretation of data, providing tools that allow you to share knowledge with your colleagues.

• Share the specialist’s interpretation of data to provide a better understanding of optical spectroscopy in your organization
• Avoid duplication of effort
• Provide a collaborative platform for scientific research and development

Database records can include multiple spectra, structures, text data, pictures, and links to reports or spreadsheets, and can be searched by a variety of structure, spectral, and text-based parameters.

Full List of Processing Features

Full List of Databasing Features

Input/Output Formats