Transformation Product Identification from HRMS Data Using Pyhrms and Transformapy

599 reported transformation products were annotated using an integrated workflow, with 97.2% assigned tentative structures, inference steps, or molecular formulas. The dataset supports the validation of a bottom-up HRMS workflow for identifying chemical transformation products in controlled and environmental matrices. It was authored by Di Xia and last updated in April 2026.

Use Cases

• Validate automated structure elucidation workflows based on the described bottom-up HRMS approach.
• Benchmark new TP identification algorithms based on the 599 annotated transformation products.
• Study chemical transformation pathways in wastewater treatment plants based on the application to complex environmental matrices.
• Prioritize transformation products for environmental risk assessment based on the data deconvolution and prioritization steps.

Strengths

• Workflow validated on 599 reported transformation products with a 97.2% annotation rate.
• Applied to both controlled single-parent systems and complex environmental matrices like wastewater treatment plants.
• Dataset size is 8.9 MB, facilitating quick download and inspection.

Limitations

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

Provenance

Source

figshare

Collection Method

Data generated and validated using an integrated workflow with Pyhrms and Transformapy tools.

Time Range

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Freshness

Last updated 2026-04 08 19:03:30.

Geography

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