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Related Concept Videos

High-Resolution Mass Spectrometry (HRMS)01:15

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The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For...
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Efficient Transformation Product Identification and Structural Elucidation Using an Integrated Bottom-Up HRMS

Di Xia1,2, He Liu2, Huangrui Liu2

  • 1School of Environment and Energy, South China University of Technology, Guangzhou 510006, China.

Analytical Chemistry
|April 8, 2026
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Summary
This summary is machine-generated.

Researchers developed a new workflow using Pyhrms and Transformapy to identify transformation products (TPs) in environmental samples. This method simplifies the analysis of high-resolution mass spectrometry data, improving the characterization of emerging contaminants.

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Area of Science:

  • Environmental Chemistry
  • Analytical Chemistry
  • Mass Spectrometry

Background:

  • Transformation products (TPs) are increasingly recognized for their environmental prevalence and potential risks.
  • Identifying and characterizing TPs using high-resolution mass spectrometry (HRMS) is challenging due to data volume and manual interpretation needs.
  • Limited availability of reference standards hinders comprehensive TP analysis.

Purpose of the Study:

  • To develop an automated, bottom-up workflow for systematic identification and structural elucidation of TPs from HRMS data.
  • To integrate open-source tools (Pyhrms and Transformapy) for efficient TP analysis.
  • To reduce manual interpretation efforts in HRMS data analysis for TPs.

Main Methods:

  • A novel workflow combining Pyhrms and Transformapy for HRMS data processing.
  • Inclusion of HRMS data deconvolution, prioritization, and molecular formula assignment/verification.
  • Utilized parent-structure-guided elucidation for TP structure determination.

Main Results:

  • Successfully applied the workflow to controlled systems and complex environmental matrices like wastewater treatment plants (WWTPs).
  • Validated the workflow on published data, annotating 97.2% of 599 reported TPs.
  • Achieved annotation through tentative structures, structure-inference steps, or molecular formulas.

Conclusions:

  • The developed workflow offers a practical and extensible foundation for comprehensive and efficient TP elucidation.
  • Significantly reduces manual interpretation workload in HRMS data analysis.
  • Enhances the assessment of transformation processes and environmental risks posed by emerging contaminants.