Xml Schema Configuration For Bioinformatics Tools

---
name: xml-schema-configuration-for-bioinformatics-tools
description: Use when you have a working R package or bioinformatics pipeline (e.g.,
  IonFlow for ionomics analysis) and need to wrap it as a Galaxy tool so that users
  can invoke it through Galaxy's web interface without direct command-line access.
  The inputs are tabular datasets (e.
license: CC-BY-4.0
metadata:
  edam_operation: http://edamontology.org/operation_3096
  edam_topics:
  - http://edamontology.org/topic_3391
  - http://edamontology.org/topic_0091
  tools:
  - R
  - ionflow
  - Galaxy
  - planemo
  - IonFlow (R package)
  license_tier: restricted
  provenance_tier: literature
derived_from:
- doi: 10.1007/s11306-021-01841-z
  title: IonFlow
evidence_spans:
- based on the modification of R package
- github.com__wanchanglin__ionflow
claims: []
provenance:
  collection: https://w3id.org/holobiomicslab/asb-skill/collection/metabolomics/v2
  assembled_by: scripts/collect_metabolomics_collection.py
  sources:
  - build: coll_ionflow_cq
    doi: 10.1007/s11306-021-01841-z
    title: IonFlow
  dedup_kept_from: coll_ionflow_cq
schema_version: 0.2.0
attribution:
  generator: AgenticScienceBuilder
  original_doi: 10.1007/s11306-021-01841-z
  all_source_dois:
  - 10.1007/s11306-021-01841-z
  zenodo_doi: 10.5281/zenodo.20794027
  curators: []
  promoter: Louis-Félix Nothias
  sponsor: CNRS & Université Côte d'Azur
---

# xml-schema-configuration-for-bioinformatics-tools

> **License: restricted** — no clear open-source license detected for the underlying tool; verify licensing before commercial use or redistribution. <!-- asb-license-banner -->
## Summary

Define and validate Galaxy tool XML wrapper schemas that map bioinformatics package parameters to Galaxy data types, command-line invocations, and output declarations. This skill ensures reproducible exposure of analytical pipelines (e.g., ionomics R packages) as Galaxy tools with correct input/output bindings and compliance with Galaxy specifications.

## When to use

You have a working R package or bioinformatics pipeline (e.g., IonFlow for ionomics analysis) and need to wrap it as a Galaxy tool so that users can invoke it through Galaxy's web interface without direct command-line access. The inputs are tabular datasets (e.g., ion concentration matrices), and outputs are processed or analyzed files that must be tracked within Galaxy's history.

## When NOT to use

- The bioinformatics package requires interactive GUI input or real-time user feedback; Galaxy tools are designed for batch, non-interactive workflows.
- Your pipeline produces only diagnostic plots or summary statistics with no structured tabular or file outputs that Galaxy can track in its history.
- The package is already deployed as a web service or command-line tool and you need only to document its API, not wrap it for Galaxy.

## Inputs

- Bioinformatics package source code (e.g., R package with analysis functions)
- Galaxy tool XML schema template or Galaxy documentation
- Representative tabular input datasets (e.g., ion concentration matrices with samples as rows, ions as columns)
- Definition of analysis parameters (e.g., outlier detection thresholds, batch correction method)

## Outputs

- Galaxy tool XML wrapper file (ionflow.xml)
- Validated tool configuration (passes planemo lint)
- Test data directory with representative ionomics datasets
- Galaxy tool registry entry or ToolShed submission

## How to apply

Create a Galaxy tool XML wrapper that declares input parameter definitions (specifying data format, required vs. optional status), a command-line template that invokes the R package with those parameters, and output file declarations that map results back to Galaxy data types. Use the XML schema to specify how Galaxy data types (e.g., tabular ionomics datasets) bind to R function arguments, ensuring parameter passing is correct. Validate the XML syntax and Galaxy compliance using planemo lint and test harness against representative ionomics datasets. Iterate on the wrapper to verify that function execution succeeds, output files are generated with expected structure, and all intermediate parameters flow correctly from Galaxy inputs to R function calls.

## Related tools

- **R** (Language in which the target bioinformatics package (IonFlow) is implemented; the XML wrapper invokes R functions via command-line interface)
- **Galaxy** (Platform into which the tool XML wrapper is deployed; provides the execution environment, data type system, and history tracking) — https://github.com/galaxyproject/galaxy
- **planemo** (Linting and testing utility used to validate tool XML syntax, Galaxy compliance, and correct parameter/output binding before deployment)
- **IonFlow (R package)** (Target package being wrapped; provides functions for ionomics data pre-processing, exploratory analysis, clustering, and network analysis) — https://github.com/AlinaPeluso/MetaboFlow

## Examples

```
git clone https://github.com/wanchanglin/ionflow.git && echo '<tool file="/path/to/ionflow/ionflow.xml" />' >> ~/Galaxy/config/tool_conf.xml && planemo lint /path/to/ionflow/ionflow.xml
```

## Evaluation signals

- planemo lint reports no syntax errors and confirms Galaxy XML compliance (tool declaration, inputs, outputs, command block are well-formed).
- Input/output port bindings correctly map Galaxy tabular data types to R function arguments; test data flows through without type coercion errors.
- Execution of the wrapped tool on representative ionomics datasets (e.g., ICP-MS ion concentration data) produces output files with expected structure and content (e.g., pre-processed data with batch corrections, outlier statistics, clustering assignments).
- Galaxy history correctly tracks input, intermediate, and output files; users can view and re-run the tool with modified parameters.
- Command-line invocation template in the XML correctly encodes all parameter values and file paths, verified by inspecting the generated R command before execution.

## Limitations

- The IonFlow R package must be pre-installed in the Galaxy environment; the XML wrapper does not automatically resolve R package dependencies.
- Large ionomics datasets (>10,000 samples × 14 ions) may exceed Galaxy default timeout or memory limits unless Galaxy server is configured with appropriate resource allocation.
- The XML wrapper exposes only the subset of IonFlow parameters defined in the wrapper; users cannot access advanced or experimental R package options without modifying the XML.
- No changelog or version tracking is provided for the IonFlow for Galaxy wrapper in the documented repositories, so backward compatibility and deprecation are not explicitly tracked.

## Evidence

- [other] Define the Galaxy tool XML wrapper specifying input parameters (data formats, analysis options), command-line invocation of R and the ionflow package functions, and output file declarations.: "Define the Galaxy tool XML wrapper specifying input parameters (data formats, analysis options), command-line invocation of R and the ionflow package functions, and output file declarations."
- [other] Implement input/output port bindings in the XML to map Galaxy data types (e.g., tabular ionomics datasets) to R function arguments.: "Implement input/output port bindings in the XML to map Galaxy data types (e.g., tabular ionomics datasets) to R function arguments."
- [other] Test the wrapper locally against the IonFlow R package with representative ionomics datasets to verify parameter passing, function execution, and output file generation.: "Test the wrapper locally against the IonFlow R package with representative ionomics datasets to verify parameter passing, function execution, and output file generation."
- [other] Validate wrapper syntax and Galaxy compliance using planemo lint and test harness.: "Validate wrapper syntax and Galaxy compliance using planemo lint and test harness."
- [readme] Galaxy tool for processing and analysis of ionomics data , based on the modification of R package IonFlow.: "Galaxy tool for processing and analysis of ionomics data , based on the modification of R package IonFlow."
- [readme] Add this tool's location into Galaxy' tool config file: ~/Galaxy/config/tool_conf.xml.: "Add this tool's location into Galaxy' tool config file: ~/Galaxy/config/tool_conf.xml."