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Extending the AtomDB Atomic Database to Model New Plasma Processes and Uncertainties. This code is designed to interact with the AtomDB database. It is in active development but is now approaching feature complete for creating spectra and interacting with fitting codes like XSPEC and Sherpa.

MultiNMRFit is an open-source software designed for high-throughput analysis of one-dimensional NMR spectra, offering flexibility and reproducible results through fitting experimental spectra using built-in or user-defined signal models. It's accessible as a Python library and via a graphical user interface, supporting both novice and experienced users.

An end-to-end spectroscopy analysis package for FMRI, MRI and DTI brain imaging data.

DEER-PREdict is a package for double electron-electron resonance (DEER) and paramagnetic relaxation enhancement (PRE) predictions from molecular dynamics ensembles.

CheSPI (Chemical shift Secondary structure Population Inference) is a tool for a simple and efficient method that provides unbiased and sensitive aggregate measures of local structure and disorder.

Robust Moiety Model Selection Using Mass Spectrometry Measured Isotopologues.

De Novo Molecule Identification from NMR Spectra. Molecule identification from NMR spectrum using de novo molecule generator. This code is for reference only as it requires MPI and Gaussian environment which is hard to ensure among different clusters. Also, for the NMR spectrum prediction part, we have used a Gaussain encapsulation package which we can not make public for now. Replacing this part by a traditional Gaussian code or other NMR spectrum prediction method would solve the problem.