MZmine Batch Parameters for LC-MS Feature Generation in HILIC and C18 Modes

116.6 KB of XML parameter files for MZmine 3.7.2, created by Vlastimil Novak. These files define a custom batch workflow to generate feature lists from LC-MS data in .mzML format for HILIC and C18 chromatography in both positive and negative ionization modes. The resulting feature lists were used in GNPS2 analyses, with links provided.

Use Cases

• Reproduce LC-MS feature extraction workflows based on the provided XML parameter files.
• Benchmark feature detection algorithms against a defined MZmine 3.7.2 batch process.
• Adapt HILIC or C18 chromatography parameters for similar mass spectrometry data analysis projects.
• Study the integration between MZmine feature generation and downstream GNPS2 molecular networking analyses.

Strengths

• Files are specifically for MZmine version 3.7.2, providing version-specific reproducibility.
• Includes parameters for four distinct analytical conditions: HILIC positive/negative and C18 positive/negative modes.
• Released under a permissive CC-BY-4.0 license, allowing for reuse and modification.

Limitations

• The dataset is very small at 116.6 KB, containing only configuration files, not the actual mass spectrometry data or feature lists.
• Column-level documentation for the resulting feature lists is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality and applicability require manual inspection of the XML files.

Provenance

Source

figshare

Collection Method

Custom batch workflow parameters generated using MZmine 3.7.2 software.

Freshness

Last updated 2026-06-01 19:12:50; freshness should be verified.