Advanced Processing, Interpretation, and Knowledge-sharing tools for Optical Spectroscopy Techniques with ACD/Optical Workbook
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ACD/Optical Workbook—Advanced Processing, Interpretation, and Knowledge-sharing tools for Optical Spectroscopy Techniques

Software for Scientists Working with UV, IR, Raman, and Other Optical Spectroscopy Techniques

The functionality of ACD/Optical Workbook has been migrated to ACD/ChemAnalytical Workbook as of ACD/Labs software release 2016.1. This product has been retired and will not receive any further updates. Technical support will continue for 3 years from the time of launch, as per our Software Life Cycle Policy.

For more information on migration/upgrade, please contact our Sales team:

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.

Advanced Processing and Interpretation

Full List of Processing Features

  • Process and interpret data from a variety of optical techniques including:
    • Absorption
    • Reflectance
    • Fluorescence
    • Phosphorescence spectra
    • Circular dichroism (CD)
    • Spectroscopic ellipsometry
  • Attach chemical structures to analytical spectra, and assign peaks to chemical structural fragments
  • Verify chemical structures with experimental spectra using the knowlegebase of spectra-structure correlations
  • Resolve the pure component spectra of mixtures with SIMPLISMA
  • Automate repetitious processing tasks with macro commands which can be applied to a spectral series as well as to a single spectrum

Supported File Formats

Vendor Data Format File Format Comments
ACD/Labs ACD/Labs *.spectrus, *.esp
Agilent Technologies HP 84552A *.wav
ChemStation *.uv
ASCII single, dual and multicolumn *.txt; *.prn; *.csv; *.asc
Bruker OPUS *.*
DeltaNu *.spc
Dionex Chromeleon "Connect to" ability available
Foss NIRSystems *.da
JASCO Corporation J-700 *.jws
JCAMP, JCAMP multispectra *.dx; *.jdx
LabControl *.uvd; *.irs
Ocean Optics *.*
PerkinElmer Instruments *.sp
Shimadzu IR *.irs
Thermo Scientific Galactic *.spc
Mattson *.*
Nicolet OMNIC *.spa; *.spg
Varian Cary UV *.b*; *.d*
Waters Corporation Empower and Empower 2 "Connect to" ability available
MassLynx *.inf
Millennium32 "Connect to" ability available

Diode Array Detector (DAD) support for hyphenated data.

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.

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

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.

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