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Enhacement: documentation has been updated.
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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.
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Renaming to
MSj.jl
. This short name should be easier to remember (as it refers to MSn).
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Renaming:
MSJ.jl
to be more inline with the package naming guidelines. -
formula
: public function. Parse a string containing the chemical formula to a dict{String, Int}. -
isotopic_distribution
: public function. Takes either the chemical formula or a dict{String,Int} and returns a set of isotopologues. -
masses
: public function. Takes either the chemical formula or a dict{String,Int} and returns the average, nominal and isotopic masses. -
simulate
: public function. From an isotpic distribution simulate a mass spectrum based on a resolution and a peak shape.
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baseline_correction
: public function. Corrects the baseline using TopHat, Iterative polynomial smoothing algorithm (IPSA) or Locally weighted error sum of squares regression (LOESS).
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info
: public function that reads the content of a file, but without loading the data. -
chromatogram
: public function that retrieves chromatograms from the content of a file. -
msfilter
: public function, returns the average mass spectrum either from a file or from a variable. -
Filtering: msfilter and chromatogram by scan number, MS level, Polarity, Activation Method, Activation Energy, Precursor, retention time, ion current..
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centroid
: public function, performs peak picking from a file or a variable.