IR and Raman analysis are used in polymer analysis for a variety of functions; including monitoring reactions or processes, quality assurance, finding impurities, and characterizing polymer formulations. Whatever the reason, working with polymers often means searching database libraries of spectra and often comparing very similar spectra to find small differences that can result in big differences in the characteristics of your material.
ACD/Optical Workbook has the tools needed to make working with IR and Raman analyses of polymers manageable. Advanced processing and interpretation tools, spectral search capabilities and library building, the ability to handle data from any instrument in any data format, and incorporating other techniques such as TGA and DSC makes working with polymer analysis data easier.
Not available in any competitive software application, our unique capability to store experimental spectra along with structures, spectral assignments, and other supporting analytical techniques results in a more complete and valuable knowledgebase. Save spectra from IR and Raman instruments, attach chemical structures, assign spectral features to structural fragments, and add annotations and other test results such as tensile strength or elasticity. All of this information is available to search, view, and manipulate if needed.
Search in-house spectral libraries, the built-in library of 74 assigned polymer spectra, or commercial libraries such as the Coblentz IR Database (one-year subscription included). A variety of full or partial spectrum, full or partial structure, and text-based queries make searching and retrieving analytical and supporting data easy. ACD/Optical Workbook includes tools to quickly visualize the similarities and differences between series of spectra, and between reference and experimental spectra.
Simplify the task of analyzing data from failure analysis, complaints, and quality issues by importing and working-up raw data obtained on any instrument in ACD/Optical Workbook. Use only one application for processing and interpreting any UV or IR technique and incorporate other analytical techniques such as TGA, DSC, and many more.
Resolve the components in complex polymer mixtures with SIMPLISMA (SIMPLe-to-use Interactive Self-modeling Mixture Analysis). Applied to a series of mixture spectra, SIMPLISMA uses a chemometric approach to component extraction without the tedious manual interpretation, and generates pure component spectra.
Use the built-in database of 74 polymers with structures, spectra, and assignments help to identify characteristics of your experimental spectra for characterization.
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.
ACD/Optical Workbook, as with all ACD/Labs software, offers the flexibility to adapt to your specific workflow through the use of scripting and automation.
Customize this example workflow for quality assurance, monitoring reactions, or processes for synthesis:
Customize this example workflow for quality assurance, monitoring reactions, or processes for synthesis: