raw2xyN

Quick and easy BRUKER .raw converter into .xy and .xyn files. The repository makes use of xylib library (https://github.com/wojdyr/xylib)

Release v0.0.1

The package can be used as a Jupyter notebook. Please, be aware that installation of xylib-py package on windows machine can be difficult/impossible. Package works well on UNIX systems. I suggest to install jupyter on a WSL in linux. Alternatively, .ipynb file can be loaded in google colab and used there.

Release v0.1.0

Bug fixes
Added some functionalities
Added generation of .log file

Installation

Requirements

When used from terminal this repo needs the following packages:

swig (required by xylib, pip installation)
Boost (required by xylib, pip installation)
glob
Qt5 (conda install pyqt)
xylib-py
numpy

For proper installation of xylib-py, please refer to https://github.com/wojdyr/xylib

Mac M chip users with conda

I suggest to create a dedicated conda environment using the x86 architecture. This should avoid any problems with numpy and dependencies. Run this command:
CONDA_SUBDIR=osx-64 conda create -n rawconvx86_env numpy -c conda-forge

Troubleshooting

If u get this error trying to install xylib via pip:

  × python setup.py bdist_wheel did not run successfully.
  │ exit code: 1
  ╰─> [7 lines of output]
      running bdist_wheel
      running build
      running build_ext
      building '_xylib' extension
      swigging xylib.i to xylib_wrap.cpp
      swig -python -c++ -modern -modernargs -py3 -o xylib_wrap.cpp xylib.i
      error: command 'swig' failed: No such file or directory
      [end of output]
  
  note: This error originates from a subprocess, and is likely not a problem with pip.
  ERROR: Failed building wheel for xylib-py
  Running setup.py clean for xylib-py
Successfully built Boost
Failed to build xylib-py
ERROR: ERROR: Failed to build installable wheels for some pyproject.toml based projects (xylib-py)

run the following command:
pip install git+https://github.com/wojdyr/xylib.git

Use

raw2xyN can be executed both from terminal and as standalone program.

execution from terminal

Once all the requirements are installed in a proper python environment, the program can be launched by executing main.py in the commandline.
A GUI will appear asking for selected files or a parent directory where .raw files should be present.

execution from .exe file

By this way there's no needs of python interpreter and of the required packages.
Users can simply launch the program through the .exe file. At this point the same GUI will appear

MarcoVando/raw2xyN