Merge version 0.2.7
- Aug 19, 2020
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Todor Kondic authored
Fixes situations in which a workspace of N CEs get some compound with less than N MS2 See merge request !30
f85b34ea -
Todor Kondic authored
* R/run.R(proj_sp_comb): Updated combine to ignore those compounds in the spectra objects which have length(children)<1.
4e5cd123
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- Aug 18, 2020
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Todor Kondic authored
Fix collision energy labels in records as well as the record names See merge request !29
317af4e0 -
Todor Kondic authoredd38307e6
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Todor Kondic authored
Many different changes that together fix the record indices writeout.
eb3fb0d5 -
Todor Kondic authored
* R/base.R(rmb_future): New function that serves as a wrapper around the future::future call. It populates the environment for the future call in such way that it is RMassBank compatible.
67a7900b
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- Aug 12, 2020
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Todor Kondic authored
Devel See merge request !28
16ebf0ae -
Todor Kondic authored
* run.R(proj_sp_readin): Fixed creation of ws with new ce_index column. (proj_sp_comb): Follow consistent scheme when indexing CEs. Also, keep a reference to the original precursor. Will put it in the comment later. (proj_sp_ana2): Load the settings and the compound list in futures. This is not consisten in all the steps of the workflow, but we should do it. (step_1_helpr): Load settings. (proj_mb_rec_entries): Reformat the record so that it passes the validator. Move most of the stuff to COMMENT fields.
963e5822
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- Aug 11, 2020
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Todor Kondic authored
This is a revert of the previous commit, as it is clear that right now, it makes no sense to have built-in index naming schemes. The record naming scheme of MassBank is to inflexible for this.
b8a941be -
Todor Kondic authored
* R/config.R(CE_INDEX_SCHEME): New constant with standard collision energy indices, used to derive the MassBank names. * R/run.R(proj_sp_new): New argument ce_index_scheme which defaults to CE_INDEX_SCHEME.
75c1e8ce
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- Aug 10, 2020
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Todor Kondic authored
* R/run.R(proj_sp_comb): Rewrite only the acquisition number, not the intensity, nor mz.
03a097eb -
Todor Kondic authored
* R/run.R(proj_mb_info): Parallelised. * R/run.R(proj_sp_comb): Started rebasing MS2 spectra precursor on the one with maximum intensity.
b6c2a8fa -
Todor Kondic authored
* R/run.R (proj_mb_comp): New function. This is a new step in the workflow, to be executed after proj_mb_info and before proj_mb_rec_entries. It makes compilation quicker.
5003a188 -
Todor Kondic authoredc68745b7
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Todor Kondic authored
To add QC
0bde7ae6
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- Jul 29, 2020
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Todor Kondic authored
Fix the fix See merge request !25
42c04c46
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