- Jan 16, 2020
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Todor Kondic authored
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- Jan 15, 2020
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
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- Jan 13, 2020
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
As much as possible of the code uses MSnbase objects to keep data. For example, instead of CSV files, the chromatograms are now inside a Chromatograms object. Things have been adapted to this until the preproc. The preproc stage is still not working properly for MS2 part.
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- Jan 12, 2020
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Todor Kondic authored
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- Dec 12, 2019
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Todor Kondic authored
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Todor Kondic authored
Fix #16 . It is now possible to select a rt window around rt if they are given in the compound list and use this info to speed up the chromatogram search.
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Todor Kondic authored
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Todor Kondic authored
Logic in separating unknowns and knows was faulty.
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- Dec 11, 2019
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Todor Kondic authored
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Todor Kondic authored
R/mix.R (vald_comp_tab): New function. It checks for the existence of ID, Name, RT(rt), SMILES and mz as needed in compound lists. It also checks if IDs are unique, and if when SMILES, or mz are given, they are not NAs.
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Todor Kondic authored
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Todor Kondic authored
Clarified the rtDelta description in QA box to mean RT shift tolerance and added rtDeltaWin widget to spectra extraction box.
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Todor Kondic authored
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Todor Kondic authored
Retention time functionality in chromatograms.
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Todor Kondic authored
Some naming changes.
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Todor Kondic authored
R/extraction.R (gen_rt_range): Generates rt range matrix given rt-s and tolerance.
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- Dec 04, 2019
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Todor Kondic authored
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Todor Kondic authored
Fix numerous style issues.
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
This is where constants go.
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
Introduces ms2 spectra extraction.
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- Dec 02, 2019
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Todor Kondic authored
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- Nov 30, 2019
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Todor Kondic authored
The problem seems to have been with the ordering in the verif_prec_fine procedure.
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Todor Kondic authored
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- Nov 29, 2019
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Todor Kondic authored
More to follow.
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Todor Kondic authored
But, MS2 are way off
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- Nov 27, 2019
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Todor Kondic authored
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- Nov 26, 2019
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
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Todor Kondic authored
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