ACD/Optical Workbook
Expert software for scientists working with UV, IR, Raman, and other optical spectroscopy techniques.
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
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.
Capture spectra/structure correlations
Using the interpretation tools provided or your own knowledge—spectrum/structure assignments can be made and saved with your data. The assignments can be made
using a structure you propose or without a structure by making assignments directly from the knowledgebase tables to your spectrum.
Full List of Processing Features
- Import single-scan, multi-scans, and hyphenated spectral data from the foremost instrumental and software formats
- Expand the list of supported import/export formats with your own custom external converters (DOS executable (*.exe) or ACD/ChemBasic programs (*.bas))
- Load spectral data directly from an external application interface such as Waters® Empower™ or Dionex Chromeleon® software
- Open HPLC/UV and other hyphenated data with the ACD/Matrix feature, providing an easily customizable contour map and various associated 2D plots (integral, projection, slices, etc.) for comprehensive visualization
- Organize and compare multiple spectra in Tile, Full, or Overlay (series) modes
- Customize series display offsets for improved interpretation clarity and synchronize axes through multiple windows
- Customize spectrum colors, axis names, labels, and annotations; and specify x-axis orientation
- Create customized data entry dialog boxes with Data Forms Manager to facilitate data input. Store user-designed forms in the local forms library.
- Define up to 16,000 fully searchable user fields per spectral record. Data can be entered interactively, imported, or generated automatically by the software through a variety of ways.
- Automatically save all the processing and analysis history (audit trail) with the full interpretation details
- Automate routine processing tasks with macro commands, which can be saved and applied at a later date to a spectral series as well as to a single spectrum
- Quickly create macros through the history file macro-creation or template tools
- Manipulate sizeable collections of files using the batch-like capabilities of the Group Macro interface
- Create professional high-quality reports in PDF or ACD/ChemSketch formats, and more
- Convert spectral absorption y-axis units to Absorbance, Transmittance, % Transmittance, Molar Absorptivity, Logarithmic Absorbance, and Logarithmic Molar Absorptivity; convert spectral reflectance units to Reflectance, % Reflectance, Log(1/R), or Kubelka-Munk (for reflectance spectra)
- Automatically collect mixed Absorbance, Transmittance, and %Transmittance spectra into a series with the same y-axis convention
- Obtain the mean spectrum for a spectral series with the Average Spectrum command
- Interactively suppress noise from your spectroscopic data with flexible FFT or Savitsky-Golay smoothing algorithms
- Perform simple scalar arithmetic operations with respect to a spectrum or series
- Subtract a scaled spectrum from another spectrum or series; automatically subtract a component signal from a mixture spectrum
- Interactively convert a spectrum or series into its 1st, 2nd, 3rd, or 4th order derivatives
- Perform ATR (attenuated total reflectance) correction to remove the effect of varied penetration depth
- Deresolve a spectrum or enhance its resolution
- Interpolate an entire spectrum or series of spectra to another custom X-grid
- Attach chemical structures to your analytical spectra in order to better identify and interpret them
- Verify whether an attached chemical structure corresponds to the peaks in the spectrum, and vice versa
- Review a list of characteristic fragments possibly present in an unknown structure
- Link data from related techniques in a clear hierarchical system; active spectral data can be linked directly to a single data point or peak within a chromatogram, analytical curve, or another spectrum
- Study a spectral feature in minute details by interactively zooming in on any area of the spectrum or series; spectral searches are automatically restricted to the x-axis region delimited by the area zoomed in
- Generate a Table of Peaks automatically through the Auto or Peak by Peak picking modes
- Calculates peak areas, FWHH (full width at half-height), and asymmetry values where applicable
- Use the peak fit modeling capabilities to resolve overlapped spectral peaks as a sum of Gauss, Lorentz, Gauss+Lorentz, or asymmetric LogNormal functions
- Use SIMPLISMA to resolve and determine the pure component spectra of mixtures
- Obtain lists of functional groups that may appear in the spectrum with the infrared or Raman spectrum interpretation tools
Supported File Formats 
Knowledge Management—Create Databases of LIVE Spectra with Chemical Context
Capturing and sharing infrared and Raman spectroscopic knowledge is a serious challenge in most laboratories. Optical Workbook offers the unique capability for you
to store and search live spectra for all supported optical techniques. Live spectra can be re-examined, re-processed, and re-interpreted to answer new questions, and
are much more than an image or archived raw data file.
Workbooks allow you to capture the relationship between structure and spectra; and save assignments and the human interpretation of data. Spectra are, therefore,
stored with their chemical context. Data from multiple experiments can be stored together allowing you to retain and reuse the knowledge acquired through each step of
a process. Decisions made in a laboratory based on analytical experiments can be stored providing an invaluable resource. Furthermore, this knowledge can be easily
shared with colleagues providing your organization with a resource to aid future research.
- 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.
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.
Full List of Databasing Features
- Update the database with the experimental spectra along with their chemical structures, analysis results (table of peaks, annotation) required by the user
- Replace user data fields systematically across an entire database list
- Select database records interactively in Tile or Table view
- Populate user databases with thousands of spectra in one step with the Group Macro batch processing tool
- Search by full spectrum or spectral region(s), peaks, spectral parameters, chemical structure and substructure, formula, molecular weight, and user data text
- Merge spectral search results to a new database automatically, and save the result to a specified location
- Perform searches for the spectrum or its first derivative according to the Euclidean distance, or squared or absolute difference methods
- Standardize data input to your corporate databases by means of the Data Forms Manager
- Store user-designed forms in the local forms library
Automation and Scripting
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
Multi-Technique Data Handling
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.
Process and analyze data from IR, Raman, UV and other optical techniques in an expert environment, and share knowledge more easily than ever before.
