Application of Nontarget High Resolution Mass Spectrometry Data to Quantitative Source Apportionment
Katherine T Peter1,2, Christopher Wu1,2, Zhenyu Tian1,2
1Interdisciplinary Arts and Science , University of Washington Tacoma , Tacoma , Washington 98421 , United States.
Environmental Science & Technology
|October 12, 2019
Summary
High-resolution mass spectrometry (HRMS) can identify pollution sources using unidentified compounds. This method accurately estimates contaminant concentrations even in complex environmental samples.
Area of Science:
- Environmental Chemistry
- Analytical Chemistry
- Environmental Science
Background:
- High-resolution mass spectrometry (HRMS) offers comprehensive chemical data for environmental samples.
- Current research focuses on contaminant identification, overlooking the potential of unidentified HRMS data.
- Differentiating environmental samples and pinpointing pollution sources can be achieved using the richness of nontarget HRMS data.
Purpose of the Study:
- To evaluate the use of unidentified HRMS detections for sample differentiation and source apportionment.
- To overcome limitations of existing methods relying on targeted contaminants.
- To provide statistical resolution for quantitative source apportionment using nontargeted HRMS data.
Main Methods:
- Created sample mixtures simulating pollution sources in a watershed.
- Assessed the accuracy of HRMS source fingerprints under dilution and mixing conditions.
- Isolated 8-447 nontarget compounds per sample for source apportionment analysis.
Main Results:
- Achieved accurate source concentration estimates (0.82–1.4-fold of actual values), even with contributions below 1%.
- Successfully differentiated samples and quantified source impacts in complex, multisource systems.
- Identified five source-specific chemical end-members from nontarget data for apportionment.
Conclusions:
- Nontarget HRMS data can effectively distinguish and quantify source impacts in complex environmental systems.
- This approach offers a novel application for source apportionment, overcoming limitations of targeted methods.
- Further research is needed to fully explore the capabilities and accuracy factors of this method.
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