Non-targeted analysis (NTA) methods are widely used for chemical discovery but seldom employed for quantitation due to a lack of robust methods to estimate chemical concentrations with confidence limits. Herein, we present and evaluate new statistical methods for quantitative NTA (qNTA) using high-resolution mass spectrometry (HRMS) data from EPA's Non-Targeted Analysis Collaborative Trial (ENTACT). Experimental intensities of ENTACT analytes were observed at multiple concentrations using a semi-automated NTA workflow. Chemical concentrations and corresponding confidence limits were first estimated using traditional calibration curves. Two qNTA estimation methods were then implemented using experimental response factor (RF) data (where RF = intensity/concentration). The bounded response factor method used a non-parametric bootstrap procedure to estimate select quantiles of training set RF distributions. Quantile estimates then were applied to test set HRMS intensities to inversely estimate concentrations with confidence limits. The ionization efficiency estimation method restricted the distribution of likely RFs for each analyte using ionization efficiency predictions. Given the intended future use for chemical risk characterization, predicted upper confidence limits (protective values) were compared to known chemical concentrations. Using traditional calibration curves, 95% of upper confidence limits were within ~tenfold of the true concentrations. The error increased to ~60-fold (ESI+) and ~120-fold (ESI-) for the ionization efficiency estimation method and to ~150-fold (ESI+) and ~130-fold (ESI-) for the bounded response factor method. This work demonstrates successful implementation of confidence limit estimation strategies to support qNTA studies and marks a crucial step towards translating NTA data in a risk-based context.

Louis C Groff

Jarod N Grossman

Anneli Kruve

Jeffrey M Minucci

Charles N Lowe

James P McCord

Dustin F Kapraun

Katherine A Phillips

S Thomas Purucker

Alex Chao

Caroline L Ring

Antony J Williams

Jon R Sobus

Analytical and bioanalytical chemistry

分析和生物分析化学的使命是快速发表关于分析和生物分析测量科学的基础和应用主题的优秀和高影响力的研究文章。它的范围很广，从新颖的测量平台及其表征到有效解决重要科学问题的多学科方法。编辑鼓励提交概念、仪器、方法和/或应用方面的创新分析研究，包括：质谱、光谱学和电分析；高级分离； “组学”和成像、生物分析和取样中的分析策略；小型化设备、医疗诊断、传感器；纳米和生物材料的分析表征；化学计量学和高级数据分析。

The mission of "Analytical and Bioanalytical Chemistry" is to rapidly publish outstanding and high-impact research articles on fundamental and applied topics in analytical and bioanalytical measurement science. The scope is broad, ranging from novel measurement platforms and their characterization to multidisciplinary approaches that effectively address significant scientific issues. The editors encourage submissions of innovative analytical research in concepts, instruments, methods, and/or applications, including: mass spectrometry, spectroscopy, and electroanalysis; advanced separation techniques; analytical strategies in omics and imaging, bioanalysis, and sampling; miniaturized devices, medical diagnostics, and sensors; analytical characterization of nanomaterials and biomaterials; chemometrics and advanced data analysis.

《Analytical and Bioanalytical Chemistry》的使命是快速发表关于分析和生物分析测量科学的基础和应用主题的优秀、高影响力的研究文章。期刊的范围广泛，涵盖从新颖的测量平台及其表征，到有效解决重要科学问题的多学科方法。编辑鼓励提交在概念、仪器、方法和/或应用方面的创新分析研究，包括：质谱、光谱学和电分析；高级分离技术；“组学”及成像、生物分析和取样中的分析策略；小型化设备、医疗诊断、传感器；纳米和生物材料的分析表征；化学计量学和高级数据分析。

Analytical and Bioanalytical Chemistry

Anal Bioanal Chem

Uncertainty estimation strategies for quantitative non-targeted analysis.

定量非靶向分析中的不确定性估计策略。

Category	Quartile
化学	2
化学, 生化研究方法	3
化学, 分析化学	3

Uncertainty estimation strategies for quantitative non-targeted analysis.

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Journal Info

Category	Quartile
CHEMISTRY, ANALYTICAL	1