TIMS²Rescore

.github/workflows/publish.yml

@@ -14,7 +14,7 @@ jobs:
       - uses: actions/checkout@v4
 
       - name: Set up Python
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: "3.11"
 
@@ -29,7 +29,7 @@ jobs:
 
       - name: Test built package
         run: |
-          pip install dist/ms2rescore-*.whl
+          pip install --only-binary :all: dist/ms2rescore-*.whl
           # pytest
           ms2rescore --help
 
@@ -47,14 +47,14 @@ jobs:
     steps:
       - uses: actions/checkout@v4
 
-      - uses: actions/setup-python@v4
+      - uses: actions/setup-python@v5
         with:
           python-version: "3.11"
 
       - name: Install package and dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install . pyinstaller
+          pip install --only-binary :all: . pyinstaller
 
       - name: Install Inno Setup
         uses: crazy-max/ghaction-chocolatey@v3

.github/workflows/test.yml

@@ -24,18 +24,14 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install flake8
+          pip install ruff
 
-      - name: Lint with flake8
-        run: |
-          # stop the build if there are Python syntax errors or undefined names
-          flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
-          # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
-          flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+      - name: Run Ruff
+        run: ruff check --output-format=github .
 
       - name: Build and install ms2rescore package
         run: |
-          pip install .[dev]
+          pip install --only-binary :all: .[dev]
 
       - name: Test with pytest
         run: |

Dockerfile

@@ -1,8 +1,10 @@
-FROM ubuntu:focal
+FROM python:3.11
+
+# ARG DEBIAN_FRONTEND=noninteractive
 
 LABEL name="ms2rescore"
 
-ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/ms2rescore
+# ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/ms2rescore
 
 ADD pyproject.toml /ms2rescore/pyproject.toml
 ADD LICENSE /ms2rescore/LICENSE
@@ -11,8 +13,7 @@ ADD MANIFEST.in /ms2rescore/MANIFEST.in
 ADD ms2rescore /ms2rescore/ms2rescore
 
 RUN apt-get update \
-    && apt-get install --no-install-recommends -y python3-pip procps libglib2.0-0 libsm6 libxrender1 libxext6 \
-    && rm -rf /var/lib/apt/lists/* \
-    && pip3 install ms2rescore/
+    && apt install -y procps \
+    && pip install /ms2rescore --only-binary :all:
 
 ENTRYPOINT [""]

docs/source/config_schema.md

@@ -10,6 +10,7 @@
     - **`deeplc`**: Refer to *[#/definitions/deeplc](#definitions/deeplc)*.
     - **`maxquant`**: Refer to *[#/definitions/maxquant](#definitions/maxquant)*.
     - **`ionmob`**: Refer to *[#/definitions/ionmob](#definitions/ionmob)*.
+    - **`im2deep`**: Refer to *[#/definitions/im2deep](#definitions/im2deep)*.
   - **`rescoring_engine`** *(object)*: Rescoring engine to use and its configuration. Leave empty to skip rescoring and write features to file. Default: `{"mokapot": {}}`.
     - **`.*`**: Refer to *[#/definitions/rescoring_engine](#definitions/rescoring_engine)*.
     - **`percolator`**: Refer to *[#/definitions/percolator](#definitions/percolator)*.
@@ -47,7 +48,17 @@
     - **One of**
       - *string*
       - *null*
+  - **`psm_id_rt_pattern`**: Regex pattern to extract retention time from PSM identifier. Requires at least one capturing group. Default: `null`.
+    - **One of**
+      - *string*
+      - *null*
+  - **`psm_id_im_pattern`**: Regex pattern to extract ion mobility from PSM identifier. Requires at least one capturing group. Default: `null`.
+    - **One of**
+      - *string*
+      - *null*
   - **`lower_score_is_better`** *(boolean)*: Bool indicating if lower score is better. Default: `false`.
+  - **`max_psm_rank_input`** *(number)*: Maximum rank of PSMs to use as input for rescoring. Minimum: `1`. Default: `10`.
+  - **`max_psm_rank_output`** *(number)*: Maximum rank of PSMs to return after rescoring, before final FDR calculation. Minimum: `1`. Default: `1`.
   - **`modification_mapping`** *(object)*: Mapping of modification labels to each replacement label. Default: `{}`.
   - **`fixed_modifications`** *(object)*: Mapping of amino acids with fixed modifications to the modification name. Can contain additional properties. Default: `{}`.
   - **`processes`** *(number)*: Number of parallel processes to use; -1 for all available. Minimum: `-1`. Default: `-1`.
@@ -57,6 +68,7 @@
       - *string*
       - *null*
   - **`write_report`** *(boolean)*: Write an HTML report with various QC metrics and charts. Default: `false`.
+  - **`profile`** *(boolean)*: Write a txt report using cProfile for profiling. Default: `false`.
 ## Definitions
 
 - <a id="definitions/feature_generator"></a>**`feature_generator`** *(object)*: Feature generator configuration. Can contain additional properties.
@@ -75,7 +87,10 @@
   - **`ionmob_model`** *(string)*: Path to Ionmob model directory. Default: `"GRUPredictor"`.
   - **`reference_dataset`** *(string)*: Path to Ionmob reference dataset file. Default: `"Meier_unimod.parquet"`.
   - **`tokenizer`** *(string)*: Path to tokenizer json file. Default: `"tokenizer.json"`.
+- <a id="definitions/im2deep"></a>**`im2deep`** *(object)*: Ion mobility feature generator configuration using IM2Deep. Can contain additional properties. Refer to *[#/definitions/feature_generator](#definitions/feature_generator)*.
+  - **`reference_dataset`** *(string)*: Path to IM2Deep reference dataset file. Default: `"Meier_unimod.parquet"`.
 - <a id="definitions/mokapot"></a>**`mokapot`** *(object)*: Mokapot rescoring engine configuration. Additional properties are passed to the Mokapot brew function. Can contain additional properties. Refer to *[#/definitions/rescoring_engine](#definitions/rescoring_engine)*.
+  - **`train_fdr`** *(number)*: FDR threshold for training Mokapot. Minimum: `0`. Maximum: `1`. Default: `0.01`.
   - **`write_weights`** *(boolean)*: Write Mokapot weights to a text file. Default: `false`.
   - **`write_txt`** *(boolean)*: Write Mokapot results to a text file. Default: `false`.
   - **`write_flashlfq`** *(boolean)*: Write Mokapot results to a FlashLFQ-compatible file. Default: `false`.

docs/source/userguide/configuration.rst

@@ -240,6 +240,65 @@ expression pattern that extracts the decoy status from the protein name:
       decoy_pattern = "DECOY_"
 
 
+Multi-rank rescoring
+====================
+
+Some search engines, such as MaxQuant, report multiple candidate PSMs for the same spectrum.
+MS²Rescore can rescore multiple candidate PSMs per spectrum. This allows for lower-ranking
+candidate PSMs to become the top-ranked PSM after rescoring. This behavior can be controlled with
+the ``max_psm_rank_input`` option.
+
+To ensure a correct FDR control after rescoring, MS²Rescore filters out lower-ranking PSMs before
+final FDR calculation and writing the output files. To allow for lower-ranking PSMs to be included
+in the final output - for instance, to consider chimeric spectra - the ``max_psm_rank_output``
+option can be used.
+
+For example, to rescore the top 5 PSMs per spectrum and output the best PSM after rescoring,
+the following configuration can be used:
+
+.. tab:: JSON
+
+  .. code-block:: json
+
+    "max_psm_rank_input": 5
+    "max_psm_rank_output": 1
+
+.. tab:: TOML
+
+  .. code-block:: toml
+
+    max_psm_rank_input = 5
+    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
 =========================

docs/source/userguide/input-files.rst

@@ -5,23 +5,31 @@ 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 <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
    FDR-filtering**. For some search engines, this means that the FDR-filter should be disabled or
    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 <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)
 ================
 

docs/source/userguide/output-files.rst

@@ -52,8 +52,8 @@ Rescoring engine files:
 | ``<prefix>.<mokapot/percolator>.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                                               |

docs/source/userguide/tims2Rescore.rst

@@ -0,0 +1,61 @@
+.. _timsrescore:
+
+TIMS²Rescore User Guide
+=======================
+
+Introduction
+------------
+
+The `TIMS²Rescore` tool is a DDA-PASEF adapted version of `ms2rescore` that allows users to perform rescoring of peptide-spectrum matches (PSMs) acquired on Bruker instruments. This guide provides an overview of how to use `timsrescore` in `ms2rescore` effectively.
+
+Installation
+------------
+
+Before using `timsrescore`, ensure that you have `ms2rescore` installed on your system. You can install `ms2rescore` using the following command:
+
+.. code-block:: bash
+
+    pip install ms2rescore
+
+Usage
+-----
+
+To use `timsrescore`, follow these steps:
+
+1. Prepare your input files:
+    - Ensure that you have the necessary input files, including the PSM file spectrum files
+    - Make sure that the PSM file format from a supported search engine or a standard format like .mzid(:external+psm_utils:ref:`supported file formats <supported file formats>`).
+    - Spectrum files can directly be given as .d or minitdf files from Bruker instruments or first converted to .mzML format.
+
+2. Run `timsrescore`:
+    - Open a terminal or command prompt.
+    - Navigate to the directory where your input files are located.
+    - Execute the following command:
+
+      .. code-block:: bash
+
+          timsrescore -p <path_to_psm_file> -s <path_to_spectrum_file> -o <path_to_output_file>
+
+    Replace `<path_to_psm_file>`, `<path_to_tims_file>`, and `<path_to_output_file>` with the actual paths to your input and output files.
+    _NOTE_ By default timsTOF specific models will be used for predictions. Optionally you can further configure settings through a configuration file. For more information on configuring `timsrescore`, refer to the :doc:`configuration` tab in the user guide.
+
+3. Review the results:
+    - Once the `timsrescore` process completes, you will find the rescoring results in the specified output file or if not specified in the same directory as the input files
+    - If you want a detailed overview of the performance, you can either give the set `write_report` to `True` in the configuration file, use the `--write_report` option in the command line or run the following command:
+
+      .. code-block:: bash
+
+          ms2rescore-report <output_prefix>
+
+    Replace `<output_prefix>` with the actual output prefix of the result files to the output file.
+
+Additional Options
+------------------
+
+`ms2rescore` provides additional options to customize the `timsrescore` process. You can explore these options by running the following command:
+
+.. code-block:: bash
+
+    timsrescore --help
+
+

ms2rescore/__init__.py

@@ -1,6 +1,6 @@
 """MS²Rescore: Sensitive PSM rescoring with predicted MS² peak intensities and RTs."""
 
-__version__ = "3.0.3"
+__version__ = "3.1.0-dev9"
 
 from warnings import filterwarnings