NMRnak

NMRnak is a Python package designed for the analysis and visualization of Nuclear Magnetic Resonance (NMR) spectroscopy data. It provides a suite of tools for processing raw NMR spectra, including baseline correction, phasing, and spectral alignment. The package aims to simplify common NMR data manipulation tasks, making them accessible to researchers without extensive programming backgrounds.

Key functionalities of NMRnak include loading data from various NMR spectrometer formats, performing Fourier transforms, and extracting meaningful chemical shifts and coupling constants. It also offers features for peak picking, integration, and spectral deconvolution. For visualization, NMRnak generates interactive plots of NMR spectra, allowing users to zoom, pan, and annotate spectral features.

The package is built on top of popular scientific computing libraries in Python, such as NumPy and SciPy, ensuring efficient data handling and computation. Its modular design allows for easy extension and integration with other cheminformatics and bioinformatics tools. NMRnak is intended for use in academic research and industrial laboratories for a wide range of applications, from small molecule characterization to complex mixture analysis. The project is typically distributed under an open-source license, encouraging community contributions and development.