diff --git a/tools/aplcms/.shed.yml b/tools/aplcms/.shed.yml new file mode 100644 index 00000000..81aba750 --- /dev/null +++ b/tools/aplcms/.shed.yml @@ -0,0 +1,16 @@ +owner: recetox +remote_repository_url: "https://github.com/RECETOX/galaxytools/tree/master/tools/aplcms" +homepage_url: "http://web1.sph.emory.edu/apLCMS/" +categories: + - Metabolomics +repositories: + recetox_aplcms_unsupervised: + description: "Generate a feature table from a batch of LC/MS spectra using apLCMS's Unsupervised method." + include: + - aplcms_unsupervised.xml + - aplcms_macros.xml + recetox_aplcms_hybrid: + description: "Generate a feature table from a batch of LC/MS spectra using apLCMS's Hybrid method." + include: + - aplcms_hybrid.xml + - aplcms_macros.xml diff --git a/tools/aplcms/aplcms_hybrid.xml b/tools/aplcms/aplcms_hybrid.xml new file mode 100644 index 00000000..2cb47a4a --- /dev/null +++ b/tools/aplcms/aplcms_hybrid.xml @@ -0,0 +1,75 @@ + + + aplcms_macros.xml + + + + + + + + + + + + + + + + + + + + + This is the Hybrid version of apLCMS which is incorporating the knowledge of known metabolites and historically + detected features on the same machinery to help detect and quantify lower-intensity peaks. + + CAUTION: To use such knowledge, especially historical data, you must keep using (1) the same chromatography + system (otherwise the retention time will not match), and (2) the same type of samples with similar extraction + technique, such as human serum. + + @GENERAL_HELP@ + + + + diff --git a/tools/aplcms/aplcms_macros.xml b/tools/aplcms/aplcms_macros.xml new file mode 100644 index 00000000..002a4447 --- /dev/null +++ b/tools/aplcms/aplcms_macros.xml @@ -0,0 +1,146 @@ + + 6.6.6 + + + + recetox_datatypes + recetox/aplcms:6.6.6-recetox0 + + + + + + + + + + + + +
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+ + + apLCMS is a software which generates a feature table from a batch of LC/MS spectra. The m/z and retention time + tolerance levels are estimated from the data. A run-filter is used to detect peaks and remove noise. + Non-parametric statistical methods are used to find-tune peak selection and grouping. After retention time + correction, a feature table is generated by aligning peaks across spectra. For further information on apLCMS + please refer to http://web1.sph.emory.edu/apLCMS. + + + + + 10.1093/bioinformatics/btp291 + 10.1186/1471-2105-11-559 + 10.1021/pr301053d + 10.1093/bioinformatics/btu430 + + +
diff --git a/tools/aplcms/aplcms_unsupervised.xml b/tools/aplcms/aplcms_unsupervised.xml new file mode 100644 index 00000000..a361104f --- /dev/null +++ b/tools/aplcms/aplcms_unsupervised.xml @@ -0,0 +1,65 @@ + + + aplcms_macros.xml + + + + + + + + + + + + + + + + + + + This is the Unsupervised version of apLCMS which is not relying on any existing knowledge about metabolites or + any historically detected features. For such functionality please use the Hybrid version of apLCMS. + + @GENERAL_HELP@ + + + +