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Docs: Add instructions for fixed terminal modifications #143

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Apr 9, 2024
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26 changes: 24 additions & 2 deletions docs/source/userguide/configuration.rst
Original file line number Diff line number Diff line change
Expand Up @@ -123,15 +123,15 @@ be configured separately. For instance:
.. code-block:: json

"fixed_modifications": {
"C": "U:Carbamidomethyl"
"U:Carbamidomethyl": ["C"]
}

.. tab:: TOML

.. code-block:: toml

[ms2rescore.fixed_modifications]
"Carbamidomethyl" = ["C"]
"U:Carbamidomethyl" = ["C"]

.. tab:: GUI

Expand All @@ -140,6 +140,28 @@ be configured separately. For instance:
:alt: fixed modifications configuration in GUI


Fixed terminal modifications can be added by using the special labels ``N-term`` and ``C-term``.
For example, to additionally add TMT6plex to the N-terminus and lysine residues, the following
configuration can be used:

.. tab:: JSON

.. code-block:: json

"fixed_modifications": {
"U:Carbamidomethyl": ["C"],
"U:TMT6plex": ["N-term", "K"]
}

.. tab:: TOML

.. code-block:: toml

[ms2rescore.fixed_modifications]
"U:Carbamidomethyl" = ["C"]
"U:TMT6plex" = ["N-term", "K"]


.. caution::
Most search engines DO return fixed modifications as part of the modified peptide sequences.
In these cases, they must NOT be added to the ``fixed_modifications`` configuration.
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