MSRESOLVESG. A program for converting mass spectrometry signals to concentrations. Baseline corrections, smoothing, solving overlapping patterns, mass spectrometer tuning, and more.
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exporting improvements (reference pattern and other things) #267
As of Nov 10th, 2021, after the inclusion of TuningCorrectorGasMixture and additional tuning corrector exporting features, there are now to too many exported files.
The exporting should be upgraded as follows.
[ ] (1) Instead of having files like Exported0ExtractedReferencePattern we should put them into a subdirectory like this: Exported\0ExtractedReferencePattern (then the deletion will delete that directory).
[ ] (2) We should move files like "PreprocessedData" into that Exported directory. Only final files like the final reference pattern(s) and the ScaledConcentrations should be in the running directory.
[ ] (3) For tuning corrector, the ratios at each mass are exported, but 3 files are made because the abscissa is exported separately. These should be hstacked and exported as two files.
[ ] (4) final reference pattern as a full reference file, described below.
[ ] (5) During Tuning correction, the absolute uncertainties of the pattern should be exported (because they're not a constant).
[ ] (5b) Though not exporting, a continuation of 5: When ExistingReferencePattern or StandardReferencePattern or GasMixture pattern are being read in, MSRESOLVE should search for accompanying files that are have the suffix of "_uncertainties" and then use them if they exist. Otherwise the uncertainty propagation will not happen correctly after the mixed reference pattern has been made.
[ ] Make MSRESOLVE export total uncertainty (from a^2+b^2 of Standerr and Abs uncertainty). --> this suggestion is from Nov 2020, it might already be done.
Currently the final reference patterns are exported with numbers but these are just the patterns, not a full reference file.
The final pre-processed reference file should probably be exported with a number (this is particularly useful for tuning correction cases).
This may require making some kind of modification to the data exporting function since currently it does not have a way to export reference files rather than patterns. The easiest way is probably going to be to simply have that exporting data function call the reference file exporting function. [And it should probably be a call from within that same function in order to easiest properly keep track of the numbering]
As of Nov 10th, 2021, after the inclusion of TuningCorrectorGasMixture and additional tuning corrector exporting features, there are now to too many exported files.
The exporting should be upgraded as follows.
Currently the final reference patterns are exported with numbers but these are just the patterns, not a full reference file.
The final pre-processed reference file should probably be exported with a number (this is particularly useful for tuning correction cases).
This may require making some kind of modification to the data exporting function since currently it does not have a way to export reference files rather than patterns. The easiest way is probably going to be to simply have that exporting data function call the reference file exporting function. [And it should probably be a call from within that same function in order to easiest properly keep track of the numbering]