What is irAnalyze?

irAnalyze is a sophisticated tool to assist you with IR spectrum interpretation. Only a few clicks are necessary to provide you with an automatic functional group assignment of prominent IR bands in your spectra.

Assignment is done based on a set of more than 1000 interpretation rules covering almost all functional groups in organic and inorganic chemistry.

A built-in functional group browser shows all applicable functional groups at a specific wavenumber in your spectrum. Even experts and unexperienced users can easily review potential functional groups located at desired positions without time consuming digging in printed functional group tables.

Interpretation rules are customizable and thus easily enhanced by user defined functional group definitions with the rule designer add-on module.

Features and Improvements in irAnalyze

We subsequently improve and enhance the software for your convenience. Review the latest functional updates here.

Please also review the Raman spectrum interpretation, which is a good add-on module to irAnalyze.

IR Spectrum Interpretation and Functional Group Assignment

Infrared spectrum analysis requires a lot of expertise with characteristic frequencies of functional groups, expected band intensities and structure correlations. Even for an experienced analyst spectrum interpretation is a time consuming job under most experimental conditions.

irAnalyze assists the analyst with knowing more than 400 functional groups and approximately 1000 characteristic IR band frequencies. It provides high quality functional group assignments in rather short time applying automatic or interactive analysis mode.

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Tabulated interpretation results provide detailed information on identified functional groups and their matching quality. Identified as well as missing characteristic frequencies of functional groups are listed. IR band positions are highlighted in the analyzed spectrum and will be shown together with corresponding structural fragments.

Interactive Analysis

Interactive interpretation and modification of irAnalyze results is also possible. Low quality or unexpected functional groups can be removed and others can be added by selection from a list of potential matches. A browser allows convenient navigation through all frequencies in the spectrum suggesting best matching functional groups at current position.

Customizing Interpretation Rules and IR Band Frequencies

irAnalyze is delivered with a complete set of default interpretation rules. Characteristic IR frequencies of functional groups are managed and they are organized in chemical substance classes. Administration of rules and corresponding structural fragments is performed in the Rule Designer.

Advanced users or even researchers may adapt particular IR frequencies/ranges to meet their own research conditions. The Rule Designer helps experts to create new or modify existing IR frequencies, functional groups and chemical classes. For convenience the rule editor also provides text search, copy&paste and drag&drop functionality.