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Refactor main ramclust.R function #29
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Hi,
If I use the function 'ramclustr', it is asking for xcms object. If I give xcms object, then it is telling me to do the filtering before clustering. Thank you! |
@arpita-007 I think this is an easy fix. It is asking you for phenotype data, which must be missing. you can add phenotype/experimental design data using the defineExperiment function, then feeding that in as an option in the rc.get.xcms.data() function with the ExpDes option. pheno <- RAMClustR::defineExperiment() |
@cbroeckl Thank you so much for responding and for the guidance. Your suggestion worked. I could do the clustering after subtracting blank and normalization. But now I am getting an error in importing the msfinder.formulas.
Also while exporting the data with exportDataset() function I am getting this-
Thank you in advance!! |
Did you run MSFinder? You need to run this program manually using the exported .mat files as input, then run import.msfinder.formulas. If MSFinder ran, it should have written directories for each compound which contain formula results which ramclustR imports. At this time there are no R-based tools which perform a comparable set up steps, so we are reliant on running external programs (MSFinder or Sirius are the ones i have used and have import functions for, currently) for the actual MS/MS spectrum annotation. |
Thank you @cbroeckl!! I will do as you suggested. |
Hi @cbroeckl I was using the same flow again for a different experiment and the same error appeared. I did as you suggested but it is not working.
41.1% of features move forward
MSdata : 5477 passed the CV filter
I created an experiment design. You were telling about phenotype data. If I am not wrong, phenotype data and phenoData (shown in error) are different. Thank you |
@arpita-007 - what does this show: RC_F$ExpDes RC_F$phenoData fill_GRP@phenoData the @phenoData slot from the xcms object should be brought to the RAMClustR object - this error suggests that this isn't happening, at least not in the way i anticipated. |
Then what can be done to bring the phenoData to the RAMClustR object? |
show me the output of these: head(RC_F$ExpDes) head(RC_F$phenoData) head(fill_GRP@phenoData) |
RC_F is not yet created because of the error. Here is the RC_E:
$instrument
|
what does this return? is.null(RC_E$phenoData$sample.names) |
and this: names(RC_E$phenoData) |
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I tried this too:
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i think the issue is that the first column of your RC_E$phenoData data frame is supposed to be 'sample.names' but for some reason is isn't. Try this: names(RC_E$phenoData)[1] <- "sample.names" |
Resolved I guess!
Call: Cluster method : average |
I am not sure why this happened - i will have to some more homework, but this gets you moving forward. |
@cbroeckl Thanks a lot again :) |
Sorry to bother you again, but what file should be given in MStag? Thanks |
@arpita-007 The |
@hechth We do not have separate files for MS1 and MS2. We use single files for both. Though we have MS2 data written in mgf. format by XCMS, can we use that? |
@arpita-007 the idea behind RAMClustR is to extract MS1 and MS2 info from the files individually and run XCMS on those and then in the peak alignment step to align the feature tables, representing MS1 and MS2 as different samples. If you have MS2 data in mgf format from XCMS, can you check if the MS2 data is also contained in the XCMS object used in R? |
@arpita-007 - if you have only MS1, if i recall you can just leave it as NULL and the processing will proceed appropriately. RAMClustR doesn't currently deal with DDA-like MS/MS data. |
Hi, library(RAMClustR)
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@arpita-007 - can you send me the file you are using as input? cbroeckl at colostate dot edu. |
PHCN file is giving error while PHCP processed successfully with same codes. PHCN_input_clustering_after corr.csv |
@arpita-007 - i think this is a rare event coupled with imperfect code. the file that fails has exactly 2000 features, which happens to be what the default blocksize setting is. try setting the option in the ramclustr function: blocksize = 1200. i suspect it will run fine. let me know if this fixes it please! |
@cbroeckl Yes, it fixed the issue. Thank you. |
@cbroeckl thanks for the proposed solution - we will implement a bugfix for that! |
@arpita-007 and @cbroeckl I think we can maybe close this issue as most things have been adressed and resolved? I created issues for the things which still have to be taken care of. Most other things are adressed in the open PR #39 |
@hechth Yes sure. Thank you! |
The
ramclust.R
file contains a function covering the whole workflow, but therc.*.R
files actually contain the same functionality in multiple steps, which is more convenient to test and maintain.ramclust.R
workflow #30ramclust.R
with the respective sub-steps of the workflowThe text was updated successfully, but these errors were encountered: