From e9c77f924a52617eb269e82531aa3d354d852295 Mon Sep 17 00:00:00 2001 From: "Yuri E. Corilo" Date: Thu, 24 Oct 2024 20:31:28 +0000 Subject: [PATCH 1/6] Update index.rst --- docs/index.rst | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/docs/index.rst b/docs/index.rst index 2aff296..3d7e5fa 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -1,20 +1,15 @@ Metabolomics Workflow ============================== -Summary +.. image:: metamsworkflow.png + +Workflow Overview ------- The gas chromatography-mass spectrometry (GC-MS) based metabolomics workflow (metaMS) has been developed by leveraging PNNL's CoreMS software framework. The current software design allows for the orchestration of the metabolite characterization pipeline, i.e., signal noise reduction, m/z based Chromatogram Peak Deconvolution, abundance threshold calculation, peak picking, spectral similarity calculation and molecular search, similarity score calculation, and confidence filtering, all in a single step. - -Workflow Diagram ------------------- - -.. image:: metamsworkflow.png - - Workflow Dependencies --------------------- From f4caf16ffcd7582915d1f3b6a38615e3b55d8147 Mon Sep 17 00:00:00 2001 From: "Yuri E. Corilo" Date: Thu, 24 Oct 2024 23:48:20 +0000 Subject: [PATCH 2/6] Update Test Data location on index.rst --- docs/index.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/index.rst b/docs/index.rst index 3d7e5fa..41c7ed2 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -40,7 +40,7 @@ Please contact NMDC (support@microbiomedata.org) for access. Test datasets ------------- -https://github.com/microbiomedata/metaMS/blob/master/data/GCMS_FAMES_01_GCMS-01_20191023.cdf +https://github.com/microbiomedata/metaMS/tree/master/data/raw_data/GCMS_FAMES_01_GCMS-01_20191023.cdf Execution Details From 46d8eb109bb5191340c77899400d449052386cbe Mon Sep 17 00:00:00 2001 From: "Yuri E. Corilo" Date: Tue, 26 Nov 2024 19:21:08 +0000 Subject: [PATCH 3/6] Update index.rst --- docs/index.rst | 3 +++ 1 file changed, 3 insertions(+) diff --git a/docs/index.rst b/docs/index.rst index 41c7ed2..df346d0 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -80,6 +80,9 @@ Requirements for Execution - Python Environment >= 3.6 - Python Dependencies are listed on requirements.txt +Hardware Requirements +-------------------------- +- To run this application, you need a processor with at least 2.0 GHz speed, 8GB of RAM, 10GB of free hard disk space Version History --------------- From 6e1f2acc4f232eca12e72197b00cbaeb1d2c865c Mon Sep 17 00:00:00 2001 From: "Yuri E. Corilo" Date: Mon, 2 Dec 2024 19:20:27 +0000 Subject: [PATCH 4/6] update docs images and index.rst --- docs/index.rst | 64 ++++---- docs/metams_workflow2024.png | Bin 0 -> 128973 bytes docs/metams_workflow2024.svg | 286 +++++++++++++++++++++++++++++++++++ 3 files changed, 319 insertions(+), 31 deletions(-) create mode 100644 docs/metams_workflow2024.png create mode 100644 docs/metams_workflow2024.svg diff --git a/docs/index.rst b/docs/index.rst index df346d0..7193b92 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -1,7 +1,7 @@ Metabolomics Workflow ============================== -.. image:: metamsworkflow.png +.. image:: metams_workflow2024.svg Workflow Overview ------- @@ -10,19 +10,6 @@ The gas chromatography-mass spectrometry (GC-MS) based metabolomics workflow (me The current software design allows for the orchestration of the metabolite characterization pipeline, i.e., signal noise reduction, m/z based Chromatogram Peak Deconvolution, abundance threshold calculation, peak picking, spectral similarity calculation and molecular search, similarity score calculation, and confidence filtering, all in a single step. -Workflow Dependencies ---------------------- - -Third party software -~~~~~~~~~~~~~~~~~~~~ - -- CoreMS (2-clause BSD) -- Click (BSD 3-Clause "New" or "Revised" License) - -Database -~~~~~~~~~~~~~~~~ -- PNNL Metabolomics GC-MS Spectral Database - Workflow Availability --------------------- @@ -38,18 +25,45 @@ https://pypi.org/project/metaMS/ The databases are available by request. Please contact NMDC (support@microbiomedata.org) for access. -Test datasets -------------- -https://github.com/microbiomedata/metaMS/tree/master/data/raw_data/GCMS_FAMES_01_GCMS-01_20191023.cdf +Requirements for Execution +-------------------------- +- Docker Container Runtime + + or +- Python Environment >= 3.10 +- Python Dependencies are listed on requirements.txt Execution Details ---------------------- +~~~~~~~~~~~~~~~~ Please refer to: https://github.com/microbiomedata/metaMS#metams-installation +Hardware Requirements +-------------------------- +- To run this application, you need a processor with at least 2.0 GHz speed, 8GB of RAM, 10GB of free hard disk space + + +Workflow Dependencies +--------------------- + +Software +~~~~~~~~~~~~~~~~~~~~ + +- CoreMS (2-clause BSD) +- Click (BSD 3-Clause "New" or "Revised" License) + +Database +~~~~~~~~~~~~~~~~ +- PNNL Metabolomics GC-MS Spectral Database + +Test datasets +------------- +https://github.com/microbiomedata/metaMS/tree/master/data/raw_data/GCMS_FAMES_01_GCMS-01_20191023.cdf + + Inputs ~~~~~~~~ @@ -71,18 +85,6 @@ Outputs - Workflow Metadata: - JSON -Requirements for Execution --------------------------- - -- Docker Container Runtime - - or -- Python Environment >= 3.6 -- Python Dependencies are listed on requirements.txt - -Hardware Requirements --------------------------- -- To run this application, you need a processor with at least 2.0 GHz speed, 8GB of RAM, 10GB of free hard disk space Version History --------------- @@ -92,4 +94,4 @@ Version History Point of contact ---------------- -Package maintainer: Yuri E. Corilo +Package maintainer: Yuri E. 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kn+IT8@qD>(dl0DvC)KS*ggHBo{o0FwvI6jvbHZ{BF`Dd-pF&kR287(ctmO-Q zmDu|2WA(2TVbAc@1z?i|ou89~Lc^PmK{4z{KBj>(OVD4$l)5{U + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + CoreMS + SimilarityScoreControl + Reference Database + GC-MS Control + Raw GC-MS + IdentifiedMetabolites + MetabolitesData Table + + \ No newline at end of file From 1eabf7a8ddc173e48e812105650ae3cd2bd95b1a Mon Sep 17 00:00:00 2001 From: "Yuri E. Corilo" Date: Mon, 16 Dec 2024 18:17:29 +0000 Subject: [PATCH 5/6] Update index.rst --- docs/index.rst | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/docs/index.rst b/docs/index.rst index 7193b92..c7cf538 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -1,3 +1,11 @@ +:github_url: https://github.com/microbiomedata/metaMS/blob/master/docs/index.rst + +.. + Note: The above `github_url` field is used to force the target of the "Edit on GitHub" link + to be the specified URL. That makes it so the link will work, regardless of the Sphinx + site the file is incorporated into. You can learn more about the `github_url` field at: + https://sphinx-rtd-theme.readthedocs.io/en/stable/configuring.html#confval-github_url + Metabolomics Workflow ============================== From a27363904064b469519ba2b7f83c5135f068aad8 Mon Sep 17 00:00:00 2001 From: "Yuri E. Corilo" Date: Mon, 16 Dec 2024 18:51:32 +0000 Subject: [PATCH 6/6] Update index.rst --- docs/index.rst | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/docs/index.rst b/docs/index.rst index c7cf538..94e2941 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -65,7 +65,9 @@ Software Database ~~~~~~~~~~~~~~~~ -- PNNL Metabolomics GC-MS Spectral Database +- PNNL Internal Metabolomics GC-MS Spectral Database, version 20191015 +- Test database provided at db/EMSL_lowres_gcms_test_database.sqlite +- Database will be provided via an API in FY25 Test datasets -------------