# HG changeset patch # User galaxyp # Date 1527525484 14400 # Node ID b9523950e79d3c89b7bac3f94ef3ca78e4c1df7d # Parent 50ba097d03e023112a54bdb17ab77dac793dfe35 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/msi_preprocessing commit 1c808d60243bb1eeda0cd26cb4b0a17ab05de2c0 diff -r 50ba097d03e0 -r b9523950e79d msi_preprocessing.xml --- a/msi_preprocessing.xml Mon Apr 23 17:19:16 2018 -0400 +++ b/msi_preprocessing.xml Mon May 28 12:38:04 2018 -0400 @@ -1,9 +1,9 @@ - + mass spectrometry imaging preprocessing - bioconductor-cardinal + bioconductor-cardinal r-gridextra r-lattice @@ -11,12 +11,12 @@ min(mz(msidata)) & calibrant_list[,$outputs.calibrants_column]min(mz(msidata)) & reference_column - @@ -423,8 +439,8 @@ + - + label="The width of a bin in mz or ppm" help="Width must be greater than range of mz values divided by number of mz features"/> @@ -544,7 +560,7 @@ + label="The step size in mz" help="Step size must be greater than range of mz values divided by number of mz features"/> + + + + + + + + + + @@ -597,67 +623,79 @@ - + - + + + + + + + + + - - - + + + + + + + + + + + + + - - - - - - + + - - - + + + + + + + + + + + + + + + + + + + + - - - - - - - - - - - - - - - - - - - - - - - + + + + @@ -665,11 +703,11 @@ - - + + - + @@ -677,31 +715,35 @@ - + - - - - + + + + + + - - + + + + - + - + @@ -709,29 +751,40 @@ - + - - + + - - + + - + - - + + + + + + + + + + + + + @@ -739,24 +792,46 @@ - - + + `_ + +This tool provides provides multiple Cardinal functions to preprocess mass-spectrometry imaging data. + +Input data: 3 types of input data can be used: -**Preprocessing steps:** +- imzml file (upload imzml and ibd file via the "composite" function) `Introduction to the imzml format `_ +- Analyze7.5 (upload hdr, img and t2m file via the "composite" function) +- Cardinal "MSImageSet" data (with variable name "msidata", saved as .RData) -- Smoothening: Smoothing of the mass peaks reduces noise and improves peak detection +Options: + - Normalization: Normalization of intensities to total ion current (TIC) - Baseline reduction: Baseline reduction removes backgroundintensity generated by chemical noise (common in MALDI datasets) -- Peak picking: relevant peaks are picked while noise-peaks are removed -- Peak alignment: after peak picking, mz inaccuracies are removed by alignment of same peaks to a common mz value -- Peak filtering: after peak picking and alignment, removes peaks that occur infrequently, such as those which only occur in a small proportion of pixels. If not sure which cutoff to chose run qualitycontrol first and decide according to the zero value plot. +- Smoothening: Smoothing of the mass peaks reduces noise and improves peak detection +- Peak picking: relevant peaks are picked while noise-peaks are removed (needs peak alignment afterwards) +- Peak alignment: only possible after peak picking, mz inaccuracies are removed by alignment of same peaks to a common mz value +- Peak filtering: works only on centroided data (after peak picking and alignment or data reduction with peak filtering), removes peaks that occur only in a small proportion of pixels. If not sure which cutoff to chose run qualitycontrol first and decide according to the zero value plot. - Data reduction: binning, resampling or peak filtering to reduce data +- Transformation: log2 or squareroot transformation of all intensities + +Output: + +- imzML file, preprocessed +- optional: pdf with heatmap of masses of interest after each preprocessing step +- optional: intensity matrix as tabular file (intensities for masses in rows and pixel in columns) + +Tip: + +- Peak alignment works only after peak picking +- Peak filtering works only on centroided data (peak picking and alignment or Data reduction peaks) + ]]> diff -r 50ba097d03e0 -r b9523950e79d test-data/Analyze75.hdr Binary file test-data/Analyze75.hdr has changed diff -r 50ba097d03e0 -r b9523950e79d test-data/Analyze75.img Binary file test-data/Analyze75.img has changed diff -r 50ba097d03e0 -r b9523950e79d test-data/Analyze75.t2m Binary file test-data/Analyze75.t2m has changed diff -r 50ba097d03e0 -r b9523950e79d test-data/LM5_first68pixel.RData Binary file test-data/LM5_first68pixel.RData has changed diff -r 50ba097d03e0 -r b9523950e79d test-data/preprocessing_results1.RData Binary file test-data/preprocessing_results1.RData has changed diff -r 50ba097d03e0 -r b9523950e79d test-data/preprocessing_results1.txt --- a/test-data/preprocessing_results1.txt Mon Apr 23 17:19:16 2018 -0400 +++ b/test-data/preprocessing_results1.txt Mon May 28 12:38:04 2018 -0400 @@ -1,12 +1,12 @@ x = 1, y = 1 x = 2, y = 1 x = 3, y = 1 x = 1, y = 2 x = 2, y = 2 x = 3, y = 2 x = 1, y = 3 x = 2, y = 3 x = 3, y = 3 -108 0 0 0 21.4511852975379 0 20.169503289191 0 22.4930472678403 25.336434051794 -115.083335876465 0 0 23.0066639012303 0 31.4126309521082 20.3357248690229 0 19.9814594597962 0 -129 26.5286460109847 13.9957017455352 0 0 6.71413602971655 0 0 0 0 -152 66.847137108336 29.9532791957541 43.8737175079842 0 26.9472533198325 0 30.3714341991534 0 58.9576233802038 -153 0 0 83.2417924617956 0 31.9827645461214 0 0 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