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.

Pyra: Automated EM27/SUN Greenhouse Gas Measurements

A python package for spectral deconvolution of UV-Vis waveforms

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.

Export MS Annika crosslink results to different formats.

Convert many binary format OPUS files to .dpt (Data Point Table) file format

Extensions for better usability of the cross-linking tool MaXLinker.

Calculates Intensities of Cross-linked Peptides from MS Annika CSMs.

Clean mass spectrometry imaging dataset and extract geologically meaningful features

SpectraReader is a repository designed for handling the data measured by an spectroradiometer into pandas dataframes fashion.

Helper scripts for crosslink analysis.

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

The determination of the Rydberg Constant using a spectrometer. The final result was found to be accurate to within 0.64% of the established value, with a precision of 0.44%.

Generate a spectral library for Spectronaut from MS Annika results.

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

A Windows application for OceanInsight USB2000 and SR2 spectrometers

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

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

Analysis of the behavior of USpekPy with the number of iterations