Towards Routine Non-Targeted Analysis – Metrics of Data Quality and Acceptance

Ensuring Reliable Data
Oral Presentation

Prepared by D. Schiessel, R. Cahill
Babcock Laboratories, Inc., 6100 Quail Valley Ct, Riverside, CA, 92507, United States


Contact Information: [email protected]; 951-653-3351

ABSTRACT

One criticism of non-targeted analysis (NTA) has been the lack of clear quality metrics that may define the boundaries of what may be reported in environmental samples. Although many of these may be known (eg: mass error, confidence scales) in high resolution mass spectrometry, the framework needs to be improved for how NTA will be performed. And while there have been organizations that have provided guidance on quality control, some analysis was needed to evaluate how NTA may be performed in a routine basis as opposed to a research level while still providing high quality data which results in accurate identification of unknowns. In this work we present some of the quality controls that may be implemented and the trade-offs that come with doing routine NTA in a commercial environmental lab. This is a culmination of lessons learned from a recent study which will inform the implementation of quality metrics on a much larger scale this year. Some topics to be covered are the use of isotopically labeled standards as a tool to measure quality of NTA data within samples as well as the value of replicate injections for NTA.