🤖 MetaboT 🍵 is an AI system that accelerates mass spectrometry-based metabolomics data mining.

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

https://adafede.github.io/cascade

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

Rembg is a tool to remove images background

Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks, and the other Python software. This textbook teaches a var…

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.