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Description

In a general sense, spectral searching is a simple operation. An unknown spectrum is presented to the search system software, the spectral databases are searched, and a result presented. This simple operation in no way explains how to optimize the process to arrive at the best, ideally the correct, identification. There is more than one search algorithm, so which one should be used? What if the unknown compound is not in the database? What if the unknown spectrum represents a mixture? How can we proceed to find these answers? This course will address these issues and more. Participants will be provided with a two-week trial copy of KnowItAll® Software by Wiley to use during and after the course. It will not be possible to provide laptop computers for participants; therefore, the software will be sent to the participants shortly before the course so that it can be installed on a Windows 10 laptop computer.

Register for this Short Course

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Track(s)

• 
  Chemical Materials/Materials Science

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Course Outline

• General spectrum searching approaches
• Use a good spectrum – maximize results through the use of good unknown spectra
• Differences between search algorithms
• How to evaluate simple search results; determine confidence of the answer
• How to work with, or test for, mixtures
• Are spectra that are similar to the unknown, but not a true match, useful?
• How to mine data to extract additional information
• Creating new databases
• Creating custom reports
• Functional group analyses
• Where to go if there is no close match

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Learning Objectives

The learning objectives are to go beyond the simple exercise of the use of default settings of a computerized search followed by acceptance of the best match. Participants need to be critical of results and must know how to recognize the limitations of the system in pursuit of a valid identification.

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Additional Info

Categories (Up to 5):
Forensics,Homeland Defense,Infrared Spectroscopy,Polymers,Raman Spectroscopy

Proposal Number:
SC14530

Scientific Specialties:
Process Control/Monitoring,Spectroscopy - IR/Raman

Target Audience:
This course is for new and experienced spectroscopists who wish to learn more about spectral searching. The goal is to optimize the search results by performing more directed and efficient searches. Techniques will be presented to improve results when compounds are truly unknown, that is, when they are not in the library databases.

Type of Industry:
Aerospace,Agriculture,Analytical Chemistry/Equipment/Instruments,Chemicals/Chemical Equipment,Cosmetics/Fragrances/Flavors,Environmental/Air/Water/Wastewater,Food/Beverage/Consumer Products,Laboratories/Research/Testing/Government Agency,Manufacturing,Petroleum/Petrochemicals,Pharmaceutical,Polymers/Coatings/Rubber