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A PyQt interface for nmrml2isa parser.

Project description


A PyQt interface for nmrml2isa parser


This program is a Graphical User Interface for the
`nmrml2isa <>`__ parser. It provides
an easy-to-use interface to convert nmrML files to an ISA-Tab Study. It
was made with Python3 and PyQt5.


With PIP

If ``pip`` is present on your system (comes along most of Python install
/ releases), it can be used to install the program and its dependencies:

.. code:: bash

pip3 install nmrml2isa-qt

Without PIP

Once dependencies installed, clone the **nmrml2isa-qt** repository to a
folder with writing permissions:

.. code:: bash

git clone git://

After that, either run the GUI directly:

.. code:: bash


Or install it locally to run with ``nmrmlisa-qt`` command:

.. code:: bash

cd nmrml2isa-qt && python3 install


Open the GUI with the ``nmrml2isa-qt`` command. To simply parse **.nmrML**
files to **ISA**, select the directory containing your files. With
default settings, the program will create the new ISA files in that
folder, assuming the folder's name is the study identifier (*MTBSLxxx*
for instance for MetaboLights studies). This can be changed by unticking
the ``Export result to directory of each study`` box. Once parameters
are set up, click the ``Convert`` button to start the parser.


Generating a study to upload on MetaboLights requires pieces of
information the parser cannot guess from the mzML file alone. To provide
more metadata to your final ISA-Tab files, use the ``Add Metadata``
button to open a new window and update details about your study. Still,
even with all the required fields filled, **the generated ISA needs to
be enhanced after the end of the parsing** (using for instance
`Metabolight pre-packaged ISA
Creator <>`__ to add missing fields).

Missing information required for MetaboLights upload are at the moment:
- Study Factors (sample dependent, must be added to the *study* file
and to the *investigation* file)
- Metabolite Assignment Files
- Study Designs


- Either add a ``metabolite assignment file`` field to main window or
change the **nmrml2isa** parser behaviour so that it successfully
detects metabolite assignment files and add them to the study file.



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