Dealing with Deep Data and the Dark Side of Non-Targeted AnalysisEmerging Environmental Applications for High Resolution Mass Spectrometry
Oral Presentation
Prepared by D. Schiessel
Babcock Laboratories, Inc, 6100 Quail Valley Ct, Riverside, CA, 92507, United States
Contact Information: [email protected]; 951-347-0232
ABSTRACT
High-resolution non-targeted analysis (NTA) produces vast numbers of spectral features, introducing significant challenges for data handling, interpretation, and decision-making. A large-scale, two-year high-resolution mass spectrometry case study illustrates the dark side of NTA, including feature inflation, data storage demands, reproducibility, and data fatigue. Emphasis is placed on data reduction strategies such as filtering, alignment, and feature prioritization, and how these choices shape downstream interpretation. Examples demonstrate how analytical and computational decisions can obscure or exaggerate trends, complicating efforts to identify chemically meaningful signals. Framing discovery as the guiding objective provides a pathway out of the data darkness, ensuring that data reduction serves scientific insight rather than feature accumulation. Lessons learned highlight practical approaches for managing long-term NTA datasets and for finding real answers within complex high-resolution data.
