diff --git a/notebooks/README.md b/notebooks/README.md index 8be65cd..bf2f5fe 100644 --- a/notebooks/README.md +++ b/notebooks/README.md @@ -1,37 +1,44 @@ # ANN-SoLo notebooks -These notebooks allow you to easily recreate all figures and tables in the ANN-SoLo manuscript ([doi:10.1021/acs.jproteome.8b00359](https://doi.org/10.1021/acs.jproteome.8b00359)). +These notebooks allow you to easily recreate all figures and tables in the ANN-SoLo manuscripts ([doi:10.1021/acs.jproteome.8b00359](https://doi.org/10.1021/acs.jproteome.8b00359) and [doi:TODO](https://to.do/)). ## Notebook overview -* `ann_index.ipynb`: Illustration of the ANN indexing procedure. -* `hek293_stats.ipynb`: Comparison between ANN-SoLo, SpectraST, and MSFragger on the HEK293 data set. -* `iprg2012_ann_hyperparameters.ipynb`: Effect of the ANN hyperparameters on index construction and querying for the iPRG2012 data set. -* `iprg2012_cascade.ipynb`: Comparison between a cascade open search and a direct open search for the iPRG2012 data set. -* `iprg2012_consensus.ipynb`: Comparison of the ANN-SoLo identifications to the iPRG2012 consensus results. -* `iprg2012_fdr.ipynb`: Number of identifications for various types of searches for the iPRG2012 data set. -* `iprg2012_profiling.ipynb`: Code profiling of brute-force versus ANN searches for the iPRG2012 data set. -* `iprg2012_spectrum_representation.ipynb`: Evaluation of spectrum representation options for the iPRG2012 data set. +* `ann_index.ipynb`: Illustration of the ANN indexing procedure (v0.1). +* `hek293_stats.ipynb`: Comparison between ANN-SoLo, SpectraST, and MSFragger on the HEK293 data set (v0.1). +* `iprg2012_ann_hyperparameters.ipynb`: Effect of the ANN hyperparameters on index construction and querying for the iPRG2012 data set (v0.2). +* `iprg2012_cascade.ipynb`: Comparison between a cascade open search and a direct open search for the iPRG2012 data set (v0.2). +* `iprg2012_consensus.ipynb`: Comparison of the ANN-SoLo identifications to the iPRG2012 consensus results (v0.2). +* `iprg2012_fdr.ipynb`: Number of identifications for various types of searches for the iPRG2012 data set (v0.2). +* `iprg2012_num_candidates.ipynb`: Evaluation of potentially missed identifications versus the number of candidates retrieved from the ANN index for the iPRG2012 data set (v0.2). +* `iprg2012_profiling.ipynb`: Code profiling of brute-force versus ANN searches for the iPRG2012 data set (v0.2). +* `iprg2012_spectrum_hashing.ipynb`: Evaluation of vectorization bin width and hash length for the iPRG2012 data set (v0.2). +* `iprg2012_spectrum_representation.ipynb`: Evaluation of spectrum representation options for the iPRG2012 data set (v0.2). +* `kim2014_stats.ipynb`: Analysis of the Kim draft human proteome identification results (v0.2). * `spec_lib_size.ipynb`: Historical evolution of spectral library sizes. ## Data -The necessary data to execute the notebooks is available on the PRIDE repository at identifier [PXD009861](https://www.ebi.ac.uk/pride/archive/projects/PXD009861). +The necessary data to execute the notebooks is available on the PRIDE repository at identifier [PXD009861](https://www.ebi.ac.uk/pride/archive/projects/PXD009861) (v0.1) and [PDX00TODO](https://to.do/). -The directory structure is based on the [Cookiecutter Data Science](https://drivendata.github.io/cookiecutter-data-science/) project. A `data` directory is expected at the same level of the `notebooks` directory. Additionally, the ANN-SoLo source code should be present in the `src` directory. The full directory and file structure is as follows: +The directory structure is based on the [Cookiecutter Data Science](https://drivendata.github.io/cookiecutter-data-science/) project. A `data` directory is expected at the same level of the `notebooks` directory. Additionally, ANN-SoLo should be installed as a Python package or the ANN-SoLo source code should be present in the `src` directory. The full directory and file structure is as follows: ``` ├── data │ ├── external -│ │ │ ├── iPRG2012.mgf <--- The iPRG2012 query file downloaded from MassIVE. -│ │ │ ├── iprg2012ConsensusSpectrumIDcomparison.tsv <--- The iPRG2012 consensus spectrum identifications downloaded from MassIVE. -│ │ │ ├── b19xx_293T_proteinID_01A_QE3_122212.raw <--- The HEK293 raw files downloaded from PRIDE. +│ │ ├── hek293 +│ │ │ └── b19xx_293T_proteinID_01A_QE3_122212.raw <--- The HEK293 raw files downloaded from PRIDE. +│ │ ├── iprg2012 +│ │ | ├── iPRG2012.mgf <--- The iPRG2012 query file downloaded from MassIVE. +│ │ | └── iprg2012ConsensusSpectrumIDcomparison.tsv <--- The iPRG2012 consensus spectrum identifications downloaded from MassIVE. +│ │ └── kim2014 <--- The Kim2014 raw files downloaded from PRIDE. │ ├── interim -│ │ │ ├── b19xx_293T_proteinID_01A_QE3_122212.mgf <--- The HEK293 mgf files converted from raw. +│ │ ├── hek293 <--- The HEK293 mgf files converted from raw. +│ │ └── kim2014 <--- The Kim2014 mgf files converted from raw. │ ├── processed │ │ ├── hek293 │ │ │ ├── massive_human_hcd_unique_targetdecoy.splib <--- The compiled spectral library for the HEK293 data set. -│ │ │ ├── ann-solo <--- The ANN-SoLo mztab identification results and logs. +│ │ │ ├── ann-solo <--- The ANN-SoLo mzTab identification results and logs. │ │ │ │ ├── std │ │ │ │ └── oms │ │ │ └── msfragger <--- The MSFragger tab-separated identification results and logs. @@ -40,14 +47,17 @@ The directory structure is based on the [Cookiecutter Data Science](https://driv │ │ │ └── spectrast <--- The SpectraST tab-separated (xls extension converted to txt) identification results and logs. │ │ │ ├── std │ │ │ └── oms -│ │ └── iprg2012 -│ │ ├── human_yeast_targetdecoy.splib <--- The compiled spectral library for the iPRG2012 data set. +│ │ ├── iprg2012 +│ │ │ ├── human_yeast_targetdecoy.splib <--- The compiled spectral library for the iPRG2012 data set. │ │ │ ├── human_yeast_targetdecoy.pepidx <--- The compiled spectral library for the iPRG2012 data set. -│ │ ├── ann_hyperparameters <--- The ANN-SoLo mztab identification results and logs for various hyperparameter settings. -│ │ ├── brute_force <--- The brute-force mztab identification results and logs. -│ │ ├── build_trees <--- The logs to build the ANN indexes. -│ │ ├── profiling <--- The ANN-SoLo profiling results. -│ │ └── spectrum_representation <--- The ANN-SoLo mztab identification results to evaluate spectrum representation options. +│ │ │ ├── ann_hyperparameters <--- The ANN-SoLo mzTab identification results and logs for various hyperparameter settings. +│ │ │ ├── brute_force <--- The brute-force mzTab identification results and logs. +│ │ │ ├── build_trees <--- The logs to build the ANN indexes. +│ │ │ ├── profiling <--- The ANN-SoLo profiling results. +│ │ │ └── spectrum_representation <--- The ANN-SoLo mzTab identification results to evaluate spectrum representation options. +│ │ └── kim2014 +│ │ ├── massivekb_targetdecoy.splib <--- The compiled spectral library for the Kim2014 data set. +│ │ └── gpu <--- The Kim2014 mzTab identification results. │ └── raw ├── notebooks └── src