Tools for chemometrics and machine learning on high-dimensional data (e.g. Partial least squares regression/discrimination)

BecqMoni Nuclear edition

A Monte Carlo simulation code of energy dispersive, photon counting (PC) silicon drift detectors (SDDs) for x-ray fluorescence (XRF) and spectrometry applications. The simulation includes PC detectors intended for spectrometry and molecular imaging. The detector is based on Amptek XR100 FastSDD Xray detector (Amptek Inc., Bedford, MA, USA)

MASSIVEChem is a pip-installable package centred around mass spectrometry

List of all available extensions for our cross-linking search engine MS Annika.

Export MS Annika crosslink results to different formats.

Examples of scripts with package Jchemo (Training material)

MS Annika is a crosslink search engine based on MS Amanda, aimed at identifying crosslinks of MS2-cleavable crosslinkers from MS2 and MS3 spectra.

A simple python script to fix scan numbers in result files generated by Proteome Discoverer.

A script and functions to group and validate MS Annika results.

Generate a spectral library for Spectronaut from MS Annika results.

A Windows application for OceanInsight USB2000 and SR2 spectrometers

Pyra: Automated EM27/SUN Greenhouse Gas Measurement Software

The Mass Spec Query Language (MassQL) is a domain specific language meant to be a succinct way to express a query in a mass spectrometry centric fashion.

Core scripts for FluoroMatch, LipidMatch, and PolyMatch

Python control of an electrothermal atomizer system - programming fragments and studies

Clean mass spectrometry imaging dataset and extract geologically meaningful features

A script to merge and optionally validate several MS Annika search results.

Repository of datasets (chemometrics and others) in various formats (JLD2, etc.)

Extensions to use the cross-linking tool Scout with other software.