Python package for reading Bruker OPUS files.
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Updated
Sep 14, 2023 - Python
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.
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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.
Convert many binary format OPUS files to .dpt (Data Point Table) file format
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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%.
Python control of an electrothermal atomizer system - programming fragments and studies
Extensions to use the cross-linking tool Scout with other software.
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