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IR/RAMAN Analysis Overview

IR spectrum measurement and interpretation is one of the most useful and quick analysis methods in routine analysis and chemical research. It is cheap and results can be retrieved quickly. High throughput analysis is not possible in most cases, because experienced analysts are rare these days.

RAMAN spectrum measurement is long known technology producing appropriate results in short time. Especially sample preparation is much easier than for IR. However, instruments were very expensive in the past but recently become cheaper and hence more attractive to routine analysis in these days.

The main target of IR/RAMAN Interpretation in the software is to assist experts and also inexperienced users with powerful tools and the computer encoded knowledge of IR and RAMAN experts as predefined interpretation rules. This way automatic and interactive  IR/RAMAN spectrum interpretation or Validation of spectra and molecules are possible within short amounts of time.

Functional groups of chemical compounds cause one or more related bands at known positions in IR/RAMAN spectrum. In structure evaluation and elucidation, the analyst matches measured IR/RAMAN spectra and molecules by hand.

  • Prominent IR/RAMAN bands need to be identified in a spectrum

  • Identified IR/RAMAN bands need to be assigned to functional groups.

  • Molecules need to be analyzed for functional groups.

  • Both information needs to be matched and evaluated.

The software provides comprehensive tools to assist the user with all these steps.

A comprehensive set of interpretation rules is used to categorize IR or RAMAN bands and assign them to particular functional groups. A rule contains a characteristic description of an IR or RAMAN band using chemical properties, which can be understood by a computer. Rules can be customized by the user (optionally) in order to provide a convenient way adapting them to special requirements. A set of basic interpretation rules covering almost all fields of Organic Chemistry is provided by default.

Please follow the chapters below to learn all about IR and RAMAN spectrum analysis with the software.

Getting started

Before starting IR or RAMAN spectrum interpretation, a set of rules need to be loaded. Please refer to the chapter "Loading IR/RAMAN Interpretation Rule Database" for details. By default a IR rule database and a RAMAN rule database are installed together with the software. If not changed these rule databases are used for analysis.

Load the Demo Project for testing!

A demo project called "IR Analyze Demo.project" is installed together with the software for IR interpretation testing. A corresponding RAMAN project is included as well. It is called "RAMalyzeDemo.project".

Both files are located in your ".\My Documents\panorama Data\Projects" folder by default. It contains several spectra and corresponding molecules for testing.

Please open the project and try. For detail on how to open a project, please refer to the chapter "Open a Project".

Analysis Modes

The software supports both analysis techniques, but only one at a time. The actual interpretation mode is indicated by the interpretation menu name. Possible menu names are:

  • IR Interpretation
    The software is now in IR interpretation mode. The corresponding IR rule database is applied for analysis.

  • RAMAN Interpretation
    The software is now in RAMAN interpretation mode. The corresponding RAMAN rule database is applied for analysis.

Both modes provide the same interpretation software features. However, core spectrum analysis and of course the applicable rule database are different for IR and RAMAN interpretation accordingly. The mode can be easily toggled using the Toggle to ... menu command in the IR/RAMAN Interpreation menu.

Can I run RAMAN interpretation with an IR spectrum and vice versa?

Yes!

The software does not check the actual spectrum type before doing an analysis for different reasons:

In many other and mainly older software packages and also software packages from instrument vendors, IR spectra and RAMAN spectra are not well distinguished. If you import such spectrum into this software the identified spectrum type might be IR although it is a RAMAN spectrum. If the software would be that strict to deny RAMAN interpretation for IR spectra, you would never be able to analyze legacy spectra.

Spectra are pre-processed before doing an analysis in order to take into account the different spectrum shapes for IR and RAMAN. Pre-processing is different for both spectrum types. You may want to use both pre-processing types with IR or RAMAN spectra. It is possible to do that using the correct mode.

Analyzing IR and RAMAN Spectra

Based on the actual interpretation rule database loaded for the current analysis mode and current parameter settings an IR or RAMAN spectrum is analyzed. A result with prominent identified functional groups is shown, which helps the analyst in interpretation of the spectrum.

For details please refer to the "Analyze spectrum" section.

Validating Spectrum and Molecule

Based on the rule data base of the actual analysis mode and advanced parameter settings a molecule and a potentially corresponding spectrum are analyzed. A result with identified functional groups for both is shown, which gives an overview over matching functional groups.

For details please refer to the "Validate Spectrum and Molecule" section.

Browsing Functional Groups and instant Interpretation

For a quick interpretation of a particular peak in your spectrum, the Functional Group Browser is a perfect tool. Based on your interpretation rules of the actual analysis mode it provides suggestions for suitable functional groups at specific position in your spectrum. This feature is like an electronic catalog for functional groups. In printed catalogs functional groups are typically listed by name and the analyst needs to know the name and corresponding position in the spectrum. The Functional Group browser does not require that information. The user just moves to a band and he will get all information at a glance.

For detail, please refer to the chapter "Functional Group Browser".

Menus

A list of all available menu commands in the software is given in the "IR/RAMAN Interpretation Menu" section.

Changing Interpretation Parameters

Initially, all interpretation parameter settings are set to automatic mode. This way you will be able to perform IR or RAMAN interpretation without prior configuration of the system. However, advanced users may choose special parameters or pre-processing options and like to modify analysis parameters to optimize results.

Please refer to the chapter "Preferences" for details.

Designing and modifying Interpretation Rules

A rule designer is used to define and organize interpretation rules being used in IR and RAMAN interpretation. Current set of rules for the actual analysis mode can be customized by experienced users.

Please refer to the "Rule Designer" section for details.

Be careful when modifying interpretation rules!

Any changes in the existing set of interpretation rules might have unwanted effects on your analysis results. This might also lead to completely wrong results.

On the other hand side it is important to add new interpretation rules to meet your personal and experimental analysis conditions. Adding new interpretation rules will improve the system in your working environment.