diff --git a/docs/source/userguide/configuration.rst b/docs/source/userguide/configuration.rst index 3936d41..e22b3ec 100644 --- a/docs/source/userguide/configuration.rst +++ b/docs/source/userguide/configuration.rst @@ -271,6 +271,35 @@ the following configuration can be used: max_psm_rank_output = 1 +Configuring rescoring engines +============================= + +MS²Rescore supports multiple rescoring engines, such as Mokapot and Percolator. The rescoring +engine can be selected and configured with the ``rescoring_engine`` option. For example, to use +Mokapot with a custom train_fdr of 0.1%, the following configuration can be used: + +.. tab:: JSON + + .. code-block:: json + + "rescoring_engine": { + "mokapot": { + "train_fdr": 0.001 + } + +.. tab:: TOML + + .. code-block:: toml + + [ms2rescore.rescoring_engine.mokapot] + train_fdr = 0.001 + + +All options for the rescoring engines can be found in the :ref:`ms2rescore.rescoring_engines` +section. + + + All configuration options ========================= diff --git a/docs/source/userguide/input-files.rst b/docs/source/userguide/input-files.rst index 08129b7..b556b52 100644 --- a/docs/source/userguide/input-files.rst +++ b/docs/source/userguide/input-files.rst @@ -5,16 +5,13 @@ Input files PSM file(s) =========== -The peptide-spectrum match (PSM) file is generally the output from a proteomics search engine. -This file serves as the main input to MS²Rescore. One or multiple PSM files can be provided at -once. Note that merging PSMs from different MS runs could have an impact on the correctness of -the FDR control. +The **peptide-spectrum match (PSM) file** is generally the output from a proteomics search engine. +This file serves as the main input to MS²Rescore. -Various PSM file types are supported. The type can be specified with the ``psm_file_type`` option. -Check the list of :py:mod:`psm_utils` tags in the -:external+psm_utils:ref:`supported file formats ` section. Depending on the -file extension, the file type can also be inferred from the file name. In that case, -``psm_file_type`` option can be set to ``infer``. +The PSM file should contain **all putative identifications** made by the search engine, including +both target and decoy PSMs. Ensure that the search engine was configured to include decoy entries +in the search database and was operated with **target-decoy competition** enabled (i.e., +considering both target and decoy sequences simultaneously during the search). .. attention:: As a general rule, MS²Rescore always needs access to **all target and decoy PSMs, without any @@ -22,6 +19,17 @@ file extension, the file type can also be inferred from the file name. In that c set to 100%. +One or multiple PSM files can be provided at once. Note that merging PSMs from different MS runs +could have an impact on the correctness of the FDR control. Combining multiple PSM files should +generally only be done for LC-fractionated mass spectrometry runs. + +Various PSM file types are supported. The type can be specified with the ``psm_file_type`` option. +Check the list of :py:mod:`psm_utils` tags in the +:external+psm_utils:ref:`supported file formats ` section. Depending on the +file extension, the file type can also be inferred from the file name. In that case, +``psm_file_type`` option can be set to ``infer``. + + Spectrum file(s) ================ diff --git a/docs/source/userguide/output-files.rst b/docs/source/userguide/output-files.rst index ee1a78f..89c0363 100644 --- a/docs/source/userguide/output-files.rst +++ b/docs/source/userguide/output-files.rst @@ -52,8 +52,8 @@ Rescoring engine files: | ``..weights.txt`` | Feature weights, showing feature usage in the rescoring run | +-------------------------------------------------------------+-------------------------------------------------------------+ -If no rescoring engine is selected (or if Percolator was selected), the following files will also -be written: +If no rescoring engine is selected, if Percolator was selected, or in DEBUG mode, the following +files will also be written: +-------------------------------------------------------------+-----------------------------------------------------------+ | File | Description |