kiteIRPairs

kiteIRPairs is a Python library designed to facilitate the analysis of Infrared (IR) spectroscopic data, specifically focusing on identifying and quantifying molecular interactions. The library leverages advanced algorithms to process and interpret complex IR spectra, enabling researchers to gain insights into the vibrational modes of molecules and how these modes are affected by intermolecular forces. It aims to simplify the process of data interpretation, which can often be challenging due to overlapping peaks and background noise inherent in IR spectroscopy.

The core functionality of kiteIRPairs revolves around its ability to identify characteristic IR absorption bands associated with specific functional groups and their interactions. It employs techniques such as peak fitting, deconvolution, and multivariate analysis to resolve overlapping spectral features and assign them to particular vibrational modes. This allows for the detection of subtle changes in peak positions, intensities, and shapes that are indicative of hydrogen bonding, van der Waals forces, and other intermolecular phenomena. The library is particularly useful in areas such as materials science, pharmaceutical research, and chemical analysis where understanding molecular interactions is crucial.

kiteIRPairs provides a programmatic interface, allowing users to integrate its analysis tools into their existing workflows. It supports various data formats commonly used in IR spectroscopy and offers visualization capabilities to aid in the interpretation of results. The library's development is driven by the need for robust and efficient tools to extract meaningful information from IR spectral data, ultimately contributing to a deeper understanding of chemical systems and their behavior.