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diem's Introduction

dIEM with visualization

For untargeted metabolomics, this tool calculates probability scores for metabolic disorders. In addition, it provides visual support with violin plots of the mass spectrometry (DI-HRMS) measurements for the lab specialists.

Installation

Download zip-file or open the terminal and clone the repository:

cd ~ # go to folder
git clone https://github.com/UMCUGenetics/dIEM.git

Folder Structure

|─── data (libraries for the dIEM algorithm)
|─── stofgroups (metabolite lists for the violin plots)

Usage

The tool can be run in RStudio:

  • Setting the working directory in the same directory as the config.R file.
  • Running the packages_installation.R script.
  • Editing the config.R file with the appropriate paths and variables.
  • Running the main script: dIEM_violin_pipeline.R

If the main script makes RStudio crash, there is probably not enough RAM on your device.

Input

  • files listed under Folder Structure
  • config.R
  • excel output file from the inhouse DIMS pipeline with Z-scores

Output

  • violin plots overview pdf file (all patients with a Z-score higher than 5 are annotated)
  • violin plots per patient, stofgroups pdf file
  • output algorithm excel file (with probability scores per metabolic disease)
  • input csv file for shiny app
  • log file

diem's People

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diem's Issues

isobarics.txt is not made on Windows machine

In the latest commit (7d3507a), the test on the Windows machine failed. It was noticed when no isobarics.txt was made. It threw the following error:
Error in .subset2(x, i, exact = exact) : subscript out of bounds
This happens within the function lapply on line 661.
At the end of this function the isobarics txt file should be made, therefore, the error breaks the function.
Based on what the log file stops writing the expected print statements, the last patient top_IEM pdf file seems to be never made. So it is expected that the problem is in the last item in the patient list when lapply loops over this list.

Testing on MacBook was successful with the same input files.

'qqq' in last violin plot of metab list

The separator 'qqq' is used for splitting isobaric compounds into a text file as a footnote. However, for some runs (pl coco run1 & pl pilot run10), the qqq is a name of a metabolite in the violin plots pdf. This is not supposed to happen, and it seems to happen to all stofgroup lists that contain a DiagnRatio. Also, more 'open circles', indicating the patients value, are in the qqq violin plot.

As long as this doesn't happen systematically, the error has no priority or risks.
Screenshot 2021-05-21 at 16 48 35

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