patRoon Benchmarking Data: LC-HRMS Samples from a Drinking Water Treatment Pilot

Raw LC-HRMS data from two influent and effluent samples and a procedural blank, all in triplicate, used for benchmarking the patRoon software. The data was generated using an LC-Orbitrap Fusion instrument with positive ESI ionization. The dataset was shared by Dutch drinking water companies Dunea and PWN and authored by Rick Helmus of the University of Amsterdam.

Use Cases

• Benchmarking non-target screening workflows based on the described LC-HRMS data.
• Comparing analytical results between influent and effluent water samples.
• Assessing procedural blank contamination in environmental samples.
• Demonstrating and validating software tools for processing high-resolution mass spectrometry data.

Strengths

• Data includes triplicate measurements for each sample type, which likely supports statistical analysis.
• The dataset is explicitly designed for benchmarking, suggesting a controlled and documented origin.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

University of Amsterdam, with data shared by Dutch drinking water companies Dunea and PWN.

Collection Method

Analyzed with an LC-Orbitrap Fusion instrument with positive ESI ionization.

Geography

Samples from a drinking water treatment pilot installation; specific location not stated.