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CHANGELOG.md

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MSj.jl changelog

Version v0.3.1

  • Enhacement: documentation has been updated.

  • Feature load: mzxml import now support zlib compression.

  • Fix Bug fix in mzXML loading: some mzXML contains a precursorMz entry without any ActivationMethod field. A test to ActivationMethod has been added in mzxml.jl.

  • BREAKING Enhancement Renaming to MSj.jl. This short name should be easier to remember (as it refers to MSn).

Version v0.3.0

  • BREAKING Enhancement Renaming: MSJ.jl to be more inline with the package naming guidelines.

  • Feature formula: public function. Parse a string containing the chemical formula to a dict{String, Int}.

  • Feature isotopic_distribution: public function. Takes either the chemical formula or a dict{String,Int} and returns a set of isotopologues.

  • Feature masses: public function. Takes either the chemical formula or a dict{String,Int} and returns the average, nominal and isotopic masses.

  • Feature simulate: public function. From an isotpic distribution simulate a mass spectrum based on a resolution and a peak shape.

Version v0.2.0

  • BREAKING msfilter function is renamed average.

  • Feature baseline_correction: public function. Corrects the baseline using TopHat, Iterative polynomial smoothing algorithm (IPSA) or Locally weighted error sum of squares regression (LOESS).

  • Feature extract: public function. Extract a subset of a ms data.

Version v0.1.0

  • Feature Supported files: mzXML.

  • Feature info: public function that reads the content of a file, but without loading the data.

  • Feature load: public function that loads the content of a file.

  • Feature chromatogram: public function that retrieves chromatograms from the content of a file.

  • Feature msfilter: public function, returns the average mass spectrum either from a file or from a variable.

  • Feature Filtering: msfilter and chromatogram by scan number, MS level, Polarity, Activation Method, Activation Energy, Precursor, retention time, ion current..

  • Feature centroid: public function, performs peak picking from a file or a variable.

  • Feature smooth: public function, smooth MS data on variable.