Ion-networks

Analysis of LC-[...]-MSMS data with ion-networks.

Table of contents

• Ion-networks
  • Table of contents
  • One-click Download
  • Installation
    • Windows 10
    • OS X Catalina
    • Ubuntu 18.04
    • From source or with PyPi
  • Test data
  • Usage
    • Windows 10
    • Ubuntu 18.04 and OS X Catalina

One-click Download

One-click downloads for Windows 10, OSX Catalina and Ubuntu 18.04 are available as assets on github. These only include the GUI (graphical user interface) with limited functionality.

Installation

The ion-networks repository was developed on a Ubuntu 18.04 with the python 3.8 language. It is likely to function on other (UNIX-based) systems as well, but this has not been fully verified. OS X seems to be compatible and Windows can use a subsystem for linux.

Windows 10

For Windows users, the recommended approach is to install a Windows subsystem for Linux (WSL) with Ubuntu 18.04 by following these steps. After the WSL has been installed and a user account has been created, close the WSL and download and install MobaXterm v11.1 or higher. Open MobaXterm and from within open the WSL by clicking the WSL icon on the left of the window. Now, follow the installation steps for Ubuntu 18.04 within the MobaXterm WSL.

OS X Catalina

Installation and usage has been verified on (OS X Catalina 10.15.6)[https://en.wikipedia.org/wiki/MacOS_Catalina]. Download and install wget and git with brew. Follow the linux installation steps afterwards.

Ubuntu 18.04

This repository requires python to be run within a conda environment. The following one-line command will install Miniconda3 (only if this is not installed yet), followed by the installation of the ion-networks repository by downloading the ion-networks installation script and running the install script at the desired location (this path should be chosen by the user). Note that this includes a test of the installation with a small data excerpt from PXD001240. This data is relatively small (<50MB), but a full test analysis will require roughly 2GB of space and 5-60 minutes depending on your system...

# mkdir /desired/path/where/to/install/ion_networks/
# cd /desired/path/where/to/install/ion_networks/
wget https://raw.githubusercontent.com/swillems/ion_networks/master/install/install.sh && sh install.sh && rm install.sh
sh ion_networks/install/test.sh

If the ion-networks repository needs to be updated, download and/or run the update.sh bash script contained in the install folder of the ion-networks repository.

From source or with PyPi

Users that want more control of the installation can do this from source as well by following these steps:

• [Optional] Create a virtual environment or conda environmentwith python3 and activate it
• [Optional] Install MS2PIP, taking your OS into account (verified to work on Linux and OSX)
• From PyPi:
  • Install ion-networks: pip install ion_networks or [Optional] pip install 'ion_networks[ms2pip]'
• From source:
  • Download the ion-networks github repo: git clone https://github.com/swillems/ion_networks.git
  • Install ion-networks: pip install './ion_networks' or [Optional] pip install './ion_networks[ms2pip]'

Test data

Test data is available on github.

Usage

Four basic modules have been implemented for the analysis of ion-networks:

1. Convert
2. Create
3. Evidence
4. Show

These modules can be run either with a GUI or through a CLI.

Windows 10

For Windows users, a (desktop) shortcut can be created in Windows that automatically runs the ion-networks GUI within the MobaXterm WSL. This can be done by opening MobaXterm and pressing the session button on the top left. Select the rightmost tab WSL and set the Linux distribution to Ubuntu in the Basic WSL settings tab. Click the Advanced WSL settings tab and copy ion_networks gui to the Execute the following commands at startup window. Finally, click the Bookmark settings tab and change the Session name to e.g. ion_network_gui. Click the Create a desktop shortcut to this session button and select both options Hide terminal on startup and Close MobaXterm on exit before pressing OK in this popup. Confirm the session settings with OK. A pop-up with the GUI running should have appeared in your taskbar, allowing you to test the installation. For subsequent use, double-clicking the Windows desktop icon suffices to run the ion-networks GUI as a stand-alone program.

Ubuntu 18.04 and OS X Catalina

The ion-networks software can be run within a terminal with the command ion_networks (this alias is set by default during installation). Possible commands are:

Usage: ion_networks [OPTIONS] COMMAND [ARGS]...

  Analysis of LC-[...]-MSMS data with ion-networks.

Options:
  -h, --help  Show this message and exit.

Commands:
  convert   Convert various input formats to unified input.
  create    Create ion-networks from unified input.
  evidence  Collect evidence for ion-networks.
  gui       Graphical user interface to analyse ion-networks.
  show      Show and browse ion-networks.

Each command then comes with its own help function through ion_networks COMMAND -h.

Typically, a workflow looks as follows:

ion_networks convert -i data_folder/centroided_data/experiment_x -o project_folder/experiment_x/ion_networks/ -d HDMSE -l project_folder/experiment_x/ion_networks/log.txt
ion_networks create -i project_folder/experiment_x/ion_networks/ -l project_folder/experiment_x/ion_networks/log.txt
ion_networks evidence -i project_folder/experiment_x/ion_networks/ -l project_folder/experiment_x/ion_networks/log.txt
ion_networks show -i project_folder/experiment_x/ion_networks/ -l project_folder/experiment_x/ion_networks/log.txt

Alternatively, a GUI can be used by running the command ion_networks gui.