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enhance glossary and links
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cbielow committed Aug 27, 2024
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10 changes: 5 additions & 5 deletions docs/source/index.rst
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Summary
=======

pyOpenMS is an open-source Python library for :term:`mass spectrometry<Mass spectrometry>`, specifically for the analysis of proteomics
pyOpenMS is an open-source Python library for :term:`mass spectrometry<Mass Spectrometry>`, specifically for the analysis of proteomics
and metabolomics data in Python. pyOpenMS implements a set of Python bindings to the OpenMS library for computational
:term:`mass spectrometry<Mass spectrometry>` and is available for Windows, Linux and macOS.
:term:`mass spectrometry<Mass Spectrometry>` and is available for Windows, Linux and macOS.

pyOpenMS provides functionality that is commonly used in computational mass
spectrometry. The pyOpenMS package contains Python bindings for a large part of the `OpenMS <https://openms.de>`_
library for :term:`mass spectrometry<Mass spectrometry>` based proteomics. It thus provides easy access to
library for :term:`mass spectrometry<Mass Spectrometry>` based proteomics. It thus provides easy access to
a feature-rich, open-source algorithm library for mass-spectrometry based proteomics analysis.

pyOpenMS facilitates the execution of common tasks in proteomics (and other fields of mass spectrometry) such as
Expand All @@ -20,8 +20,8 @@ pyOpenMS facilitates the execution of common tasks in proteomics (and other fiel
- Chromatogram analysis (chromatographic peak picking, smoothing, elution profiles and peak scoring for :term:`SRM`/MRM/PRM/:term:`SWATH`/DIA data)
- Interaction with common tools in proteomics and metabolomics:

- Search engines such as Comet, Mascot, MSGF+, MSFragger, SpectraST, XTandem
- Post-processing tools such as Percolator, MSstats, Fido
- Search engines such as Comet, Mascot, MSGF+, MSFragger, SpectraST, Sage
- Post-processing tools such as Percolator, MSstats, Epiphany
- Metabolomics tools such as SIRIUS, CSI:FingerId


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2 changes: 1 addition & 1 deletion docs/source/user_guide/adduct_detection.rst
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Expand Up @@ -16,7 +16,7 @@ In pyOpenMS, :py:class:`~.MetaboliteFeatureDeconvolution` takes a :term:`feature
| **Suggested follow up step:**
| The resulting feature map can be exported to a pandas DataFrame with adduct information from the *dc_charge_adducts* feature meta values.
| Multiple feature maps can be `combined using the feature linking algorithms <feature_linking.html>`_. Each consensus feature will get a new meta value *best ion* based on the most common annotated adduct within the consensus feature group.
| Multiple :term:`feature maps` can be `combined using the feature linking algorithms <feature_linking.html>`_. Each consensus feature will get a new meta value *best ion* based on the most common annotated adduct within the consensus feature group.
.. code-block:: python
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18 changes: 15 additions & 3 deletions docs/source/user_guide/glossary.rst
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Expand Up @@ -38,14 +38,22 @@ A glossary of common terms used throughout OpenMS documentation.
TOF
time-of-flight
Time-of-flight (TOF) is the time taken by an object, particle or wave (be it acoustic, electromagnetic, e.t.c) to travel a distance through a medium.
TOF analyzers can obtain good, but not ultra-high resolution, such as :term:`orbitrap`s.
quadrupole
A mass filter allowing one mass channel at a time to reach the detector as the mass range is scanned.
A mass filter allowing one mass channel at a time to reach the detector as the mass range is scanned. A low resolution MS analyzer.
orbitrap
In MS, an ion trap mass analyzer consisting of an outer barrel-like electrode and a coaxial inner
spindle-like electrode that traps ions in an orbital motion around the spindle.
A high resolution MS analyzer.
An ultra-high resolution MS analyzer, capable of resolving fine-isotope structure.
Mass Spectrometry
MS
An analytical technique to measure the mass over charge (m/z) ratio of ions along with their abundance. This gives rise to a mass spectrum (with m/z on the x-axis and abundance on the y-axis).
mass spectrum
A visual or numerical representation of a measurement from an MS instrument. A spectrum contains (usually many) pairs of mass-over-charge(m/z)+intensity values.
MS1
Mass spectra of a sample where only precursor ions (i.e. no fragment ions) can be observed.
Expand Down Expand Up @@ -150,9 +158,13 @@ A glossary of common terms used throughout OpenMS documentation.
OpenMS API
A C++ interface that allows developers to use OpenMS core library classes and methods.

feature
features
A feature, in the OpenMS terminology, subsumes all m/z signals originating from a single compound at a certain charge state. This includes the isotope pattern and usually spans multiple spectra in retention time (the elution profile).

feature maps
feature map
A feature map is a collection of features (all signal originating from a single compound at a certain charge state) identified from a single experiment.
A feature map is a collection of :term:`feature`s identified from a single experiment.
One feature map usually contains many features. OpenMS represents a feature map using the class `FeatureMap <https://abibuilder.cs.uni-tuebingen.de/archive/openms/Documentation/nightly/html/classOpenMS_1_1FeatureMap.html>`_.
consensus features
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Untargeted Metabolomics Pre-Processing
======================================

The universal workflow for untargeted :terM:`metabolomics` always consists of :terM:`feature` detection in the individual MS sample
The universal workflow for untargeted metabolomics always consists of :term:`feature` detection in the individual MS sample
files and their linkage to :term:`consensus features` with common m/z and retention time values.
In addition, there are optional steps such as adduct detection and annotation of :terM:`features` with associated :term:`MS2` spectra.
In addition, there are optional steps such as adduct detection and annotation of :term:`features` with associated :term:`MS2` spectra.

.. image:: img/metabolomics-preprocessing.png

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