Python package for reading Bruker OPUS files.
The JavaScript heart of Spectral Workbench; a Public Lab project to record, manipulate, and analyze spectrometric data.
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.
BecqMoni Nuclear edition
Tools for chemometrics and machine learning on high-dimensional data (e.g. Partial least squares regression/discrimination)
Pyra: Automated EM27/SUN Greenhouse Gas Measurements
MASSIVEChem is a pip-installable package centred around mass spectrometry
A python package for spectral deconvolution of UV-Vis waveforms
A mass spectrometry package for Julia
Script to predict molecular ion peaks formulas in mass spectrometry by systematically sampling an heuristically defined chemical space. Interfaced with NIST mass spectral library to confront calulated results with empirical spectras. Possible to calculate molecular ion isotopic patterns from chemical formulas.
MS Annika is a crosslink search engine based on MS Amanda, aimed at identifying crosslinks of cleavable and non-cleavable crosslinkers from MS2 and MS3 spectra.
CoSIMS, a Collision Simulator for Ion Mobility Spectrometry (Journal Article: https://doi.org/10.1021/acs.jpcb.9b01018)
Mass isotopolome analyzer - GUI-based non-targeted analysis of stable isotope labeling mass spectrometry data
Convert many binary format OPUS files to .dpt (Data Point Table) file format
Repository of datasets (chemometrics and others) in various formats (JLD2, etc.)
Command line tools for unfolding and plotting neutron fluence spectra
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)
FPGA Messbauer hardware (generator, emulation of signal from gamma-source registered and amplified
Open source spectral database with citizen scientist in mind from all over the world :)
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