J-RESRGAN is modified and finetuned on Real-ESRGAN, and used specifically for J-Resolved NMR data.

An open-source Python package for efficient accession and visualization of Bruker TimsTOF raw data from the Mann Labs at the Max Planck Institute of Biochemistry.

G-Aligner: a graph-based feature alignment method for untargeted LC-MS-based metabolomics

Realtime quality control for mass spectrometry data acquisition

A deep learning toolkit for mass spectrometry

Validation of small molecule annotations

Exploratory analysis tool for high-d data using mutual information networks

Rembg is a tool to remove images background

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages i…

Graph Data Science: an abstraction layer in Python for building knowledge graphs, integrated with popular graph libraries – atop Pandas, NetworkX, RAPIDS, RDFlib, pySHACL, PyVis, morph-kgc, pslpyth…

Python-based Informatics Kit for Analysing Chemical Units

The Fast Cross-Platform Package Manager

Peak detection for untargeted metabolomics using Neural Network. High-level API based on peakonly by @Arseha.

Optimizing Coverage in Tandem Mass Spectrometry based Metabolomics by Iterative Data Acquisition

Convert of .sh script into Torque's .pbs or Slurm's script for use on a computer cluster with intel or gpu nodes

CANOPUS visualization for Jupyter notebook

Interactive UpSet plot for DBMI faculty areas of interest.

📗 Jupyter notebooks for demo/projects, now that github supports them

Workshop illustrating mass spectrometry data analysis in R and use of the updated xcms functionality for the preprocessing of LC-MS data.

Workflow solutions for mass-spectrometry based non-target analysis.