The JavaScript heart of Spectral Workbench; a Public Lab project to record, manipulate, and analyze spectrometric data.
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Updated
Feb 27, 2023 - JavaScript
The JavaScript heart of Spectral Workbench; a Public Lab project to record, manipulate, and analyze spectrometric data.
Python package for reading Bruker OPUS files.
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.
CoSIMS, a Collision Simulator for Ion Mobility Spectrometry (Journal Article: https://doi.org/10.1021/acs.jpcb.9b01018)
Convert many binary format OPUS files to .dpt (Data Point Table) file format
BecqMoni Nuclear edition
A python package for spectral deconvolution of UV-Vis waveforms
Tools for chemometrics and machine learning on high-dimensional data (e.g. Partial least squares regression/discrimination)
Command line tools for unfolding and plotting neutron fluence spectra
Core scripts for FluoroMatch, LipidMatch, and PolyMatch
A collection of tools, techniques, and data sets pertaining to light and its effects on life
Examples of scripts with package Jchemo (Training material)
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.
FPGA Messbauer hardware (generator, emulation of signal from gamma-source registered and amplified
Software to view and interpret isotopically resolved ESI mass spectra by only viewing decharged spectra
Mass isotopolome analyzer - GUI-based non-targeted analysis of stable isotope labeling mass spectrometry data
Clean mass spectrometry imaging dataset and extract geologically meaningful features
A mass spectrometry package for Julia
MASSIVEChem is a pip-installable package centred around mass spectrometry
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