Mercurial > repos > rjmw > dimspy_process_scans
diff macros.xml @ 0:d129e75a31d9 draft
planemo upload for repository https://github.com/computational-metabolomics/dimspy-galaxy commit d30de6d202e1b97aaca189acc612ae87e95d033f
author | rjmw |
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date | Tue, 27 Feb 2018 14:04:01 -0500 |
parents | |
children | 769165c75514 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Tue Feb 27 14:04:01 2018 -0500 @@ -0,0 +1,162 @@ +<macros> + <xml name="requirements"> + <requirements> + <requirement type="package" version="1.1.0">dimspy</requirement> + </requirements> + </xml> + <xml name="stdio"> + <stdio> + <exit_code range="1:" /> + </stdio> + </xml> + + <token name="@HDF5_PM_TO_TXT@"> + dimspy hdf5-pm-to-txt + --input "$hdf5_file_out" + --output "$matrix_file_out" + --delimiter $delimiter + --attribute_name $hdf5_to_txt.matrix_attr + --representation-samples $hdf5_to_txt.representation_samples + </token> + + <token name="@HDF5_PM_TO_TXT_COMPREHENSIVE@"> + dimspy hdf5-pm-to-txt + --input "$hdf5_file_out" + --output "$matrix_comprehensive_file_out" + --delimiter $delimiter + --comprehensive + --attribute_name $hdf5_to_txt.matrix_attr + --representation-samples $hdf5_to_txt.representation_samples + </token> + + <xml name="hdf5_pm_to_txt"> + <section name="hdf5_to_txt" title="Show options for addtional output (*.tsv files)" expanded="False"> + <param name="standard" type="boolean" checked="false" truevalue="true" falsevalue="false" label="Standard output?" help="Set to "yes" to produce a "standard" Peak Matrix (i.e. m/z and intensity)."/> + <param name="comprehensive" type="boolean" checked="false" truevalue="true" falsevalue="false" label="Comprehensive output?" help="Set to "yes" to produce a Peak Matrix with additional information (e.g. m/z and intensity, rsd, missing values)."/> + <param name="representation_samples" type="select" label="Should the rows or columns represent the samples?"> + <option value="rows" selected="true">Rows</option> + <option value="columns">Columns</option> + </param> + <param name="matrix_attr" type="select" label="The Peak Matrix should contain ... values"> + <option value="intensity" selected="true">Intensity</option> + <option value="mz">m/z</option> + <option value="snr">Signal-to-noise ratio (SNR)</option> + </param> + </section> + </xml> + + <xml name="outputs_peak_intensity_matrix"> + <data name="hdf5_file_out" format="h5" label="${tool.name} on ${on_string}: Peak Intensity Matrix (HDF5 file)"/> + <data name="matrix_file_out" format="tsv" label="${tool.name} on ${on_string}: Peak Intensity Matrix"> + <filter>hdf5_to_txt["standard"] is True</filter> + </data> + <data name="matrix_comprehensive_file_out" format="tsv" label="${tool.name} on ${on_string}: Peak Intensity Matrix (comprehensive)" > + <filter>hdf5_to_txt["comprehensive"] is True</filter> + </data> + </xml> + + <xml name="citations"> + <citations> + <citation type="doi">10.1038/nprot.2016.156</citation> + <citation type="doi">10.1038/sdata.2014.12</citation> + <citation type="doi">10.1021/ac062446p</citation> + <citation type="doi">10.1021/ac2001803</citation> + <yield /> + </citations> + </xml> + + <token name="@example_filelist@"> + <![CDATA[ + + +-----------------+-----------+-------+------------+----------------+ + | filename | replicate | batch | classLabel | injectionOrder | + +-----------------+-----------+-------+------------+----------------+ + | sample_rep1.raw | 1 | 1 | sample | 1 | + +-----------------+-----------+-------+------------+----------------+ + | sample_rep2.raw | 2 | 1 | sample | 2 | + +-----------------+-----------+-------+------------+----------------+ + | sample_rep3.raw | 3 | 1 | sample | 3 | + +-----------------+-----------+-------+------------+----------------+ + | sample_rep4.raw | 4 | 1 | sample | 4 | + +-----------------+-----------+-------+------------+----------------+ + | blank_rep1.raw | 1 | 1 | blank | 5 | + +-----------------+-----------+-------+------------+----------------+ + | blank_rep2.raw | 2 | 1 | blank | 6 | + +-----------------+-----------+-------+------------+----------------+ + | blank_rep3.raw | 3 | 1 | blank | 7 | + +-----------------+-----------+-------+------------+----------------+ + | blank_rep4.raw | 4 | 1 | blank | 8 | + +-----------------+-----------+-------+------------+----------------+ + | ... | ... | ... | ... | ... | + +-----------------+-----------+-------+------------+----------------+ + + ]]> + </token> + + + <token name="@help_options_addtional_output@"> +| +| **Show options for additonal output(s)** (OPTIONAL) +| + +**\A. Standard output** (default = "No") + +Boolean toggle where selection of: + +- "Yes" will generate a .txt formatted Peak Matrix (i.e. m/z and intensity). +- "No" will prevent the creation of a .txt formatted Peak Matrix. + +**\B. Comprehensive output** (default = "No") + +Boolean toggle where selection of: + +- "Yes" generates a Peak Matrix containing the m/z, intensity, missing values and other metrics associated with the aligned peaks. +- "No" will prevent the creation of a .txt formatted comprehensive Peak Matrix.. + +**\C. Should rows or columns represent the samples?** (default = "rows") + +Binary toggle (default = "rows") where selection of: + +- "rows" puts sample information in to the rows and m/z values (for aligned mass spectral peaks) in to columns of any output Peak Matrix. +- "columns" puts sample information in the columns and m/z values (for aligned mass spectral peaks) in to the rows of any output Peak Matrix. + +**\D. The Peak Matrix should contain ... values** + +Use this option to define which metric is inserted in to the cells of the output Peak Matrix. + +- "Intensity" writes the absolute peak intensity to the Peak Matrix. +- "m/z" writes the m/z value to the Peak Matrix. +- "Signal-to-noise ratio (SNR)" writes the signal-to-noise ratio to the Peak Matrix. + +Output file(s) +-------------- + +| A HDF5 file containing a Peak Matrix +| +| **OPTIONAL** +| A (standard and/or comprehenstive) Peak Matrix comprising samples on one axis and m/z values on the perpendicular axis +| + +- Tab-delimited text file containing a numeric data matrix, with . as decimal, and NA for missing values. +- File only created if user toggles "Standard output" and/or "Comprehensive output" to "Yes" +- By default, samples are in rows and peaks are in columns. Altering the "Should rows or columns represent samples" toggle will transpose this matrix. + + </token> + + <token name="@github_developers_contributors@"> +Github respository (source code) +-------------------------------- + +https://github.com/computational-metabolomics/dimspy-galaxy/ + +Developers and contributors +--------------------------- + +- **Ralf Weber (r.j.weber@bham.ac.uk) - University of Birmingham (UK)** +- **Martin R. Jones (m.r.jones.1@bham.ac.uk) - University of Birmingham (UK)** +- **Thomas Lawson (tnl495@bham.ac.uk) - University of Birmingham (UK)** + +| + </token> + +</macros>