Nontargeted Analysis of a Non-Aqueous-Phase Liquid From a Chemical Manufacturing Site Using Nuclear Magnetic Resonance Spectroscopy
Bibliographic record
Abstract
Non-aqueous-phase liquids (NAPLs), composed primarily of organic solvents and other immiscible liquids, can be found in the subsurface at many industrial sites. The chemical composition of NAPLs is often complex and, in many instances, difficult to fully characterize using conventional analytical techniques based on targeted compound analysis. Incomplete characterization of NAPLs leaves gaps in the understanding of the chemical profile at an impacted site. Previous work has shown that nuclear magnetic resonance (NMR) spectroscopy may be able to assist in the improved characterization of complex NAPL samples. In general, NMR spectroscopy provides an unbiased approach for the analysis of organic compounds because different classes of compounds are all treated and analyzed using the same methods. In addition, NMR spectroscopy provides unique structural information that can be used to elucidate unknowns. The present study describes the use of NMR spectroscopy as a nontargeted tool to characterize the composition of NAPLs collected from an impacted site. It is shown that NMR spectroscopy can be a complementary tool to be used in site assessments to help provide improved understanding of NAPL chemistry, leading to the development of improved conceptual site models and improved strategies for remedial and managerial activities at impacted sites. Environ Toxicol Chem 2019;00:1-9. © 2019 SETAC.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.008 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".