When You Know You Know: Understanding Compound Identification and Confidence Levels in Non-Targeted Analysis (NTA)Emerging Environmental Applications for High Resolution Mass Spectrometry
Oral Presentation
Prepared by S. Choyke
Eurofins Environment Testing, 4955 Yarrow St. Suite 110, Arvada, CO, 80002, United States
Contact Information: [email protected]; 717-663-9234
ABSTRACT
Advances in high-resolution mass spectrometry (HRMS) have significantly enhanced the analysis of contaminants of emerging concern (CEC) through non-targeted analysis. Non-targeted analysis refers to the examination of analytes without prior knowledge of the site or reference standards. Tailored to project needs, these workflows offer detailed characterization of site analytes. Non-targeted analysis can be used to identify contaminants in complex matrices for forensics, water quality monitoring, food safety, environmental toxicology, and human exposure.
Data interpretation is the crux of non-targeted analysis. Confidence intervals are used to describe the quality and degree of evidence in an identification. New tools are being published which aid in the data interpretation. Best Practices for Non Targeted Analysis (BP4NTA) has created a Study Reporting Tool to demystify the data collection, quality control metrics, data processing, and data outputs. NIST and NORMAN are publishing resources for public use such as suspect lists, open-source spectral libraries, and data interpretation tools. For sites the require more details about individual PFAS or other CECs, non-targeted analysis may be the next tool for more specific characterization of a site.
