Semi-Automated Data Analysis for Ion-Selective Electrodes and Arrays Using the R Package ISEtools

Dillingham, Peter W.; Alsaedi, Basim S. O.; Radu, Aleksandar; McGraw, Christina M.

doi:10.3390/s19204544

Cited by 4 publications

(10 citation statements)

References 19 publications

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“…To allow for the broad range of values of σ in these simulations, the prior distribution for σ was changed from a U (0, 10) to a half- t distribution with three degrees of freedom and scale parameter 10 . Simulations and all analyses were done using the OpenBUGS variant of BUGS linked to R version 3.5.1 using the R2WinBUGS and ISEtools packages. , …”

Section: Methodsmentioning

confidence: 99%

“…Soil samples were dried and ground before extraction of exchangeable metals through sonication in 1.0 × 10 –3 M HNO 3 . Construction and calibration methods were previously described. ,, Briefly, solid-contact ISEs with a polyoctylthiophene conducting polymer and Pb 2+ -sensitive membrane of sodium tetrakis[3,5-bis(trifluoromethyl)] phenylborate, poly(vinyl chloride), and bis(2-ethylhexyl)sebacate were constructed from gold-coated copper rods. LOD α,β for each sensor was estimated using the conditional-analytic technique for M = 10 000 MCMC iterations randomly sampled from a full set of 100 000 iterations spread across four chains.…”

Section: Methodsmentioning

confidence: 99%

“…33 Simulations and all analyses were done using the OpenBUGS variant 34 of BUGS 35 linked to R version 3.5.1 16 using the R2WinBUGS 36 and ISEtools packages. 17,18 Example: Estimating LOD for Three Lead Sensors. Three solid-contact ISEs were used to measure Pb 2+ extracted from soil collected at abandoned mining sites near Silvermines, County Tipperary, Ireland.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

“…The implementation of the conditional-analytic method is demonstrated using the freely available program R 16 and a new R package, ISEtools, 17 for semiautomated analysis of ISE data. 18 Finally, this method is applied to an ISE array used to measure Pb 2+ extracted from soil. These methods can be used to define and estimate LOD for a wide range of nonlinear sensors by paralleling the approach taken for ISEs.…”

mentioning

confidence: 99%

“…We also describe a computational algorithmthe conditional-analytic methodfor estimating LOD and uncertainty. The implementation of the conditional-analytic method is demonstrated using the freely available program R and a new R package, ISEtools, for semiautomated analysis of ISE data . Finally, this method is applied to an ISE array used to measure Pb 2+ extracted from soil.…”

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confidence: 99%

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Establishing Meaningful Limits of Detection for Ion-Selective Electrodes and Other Nonlinear Sensors

et al. 2019

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Although IUPAC has recommended a probabilistic approach to determining limit of detection (LOD) based on false-positive and false-negative rates for more than 20 years, the LOD definition for ion-selective electrodes (ISEs) long predates these recommendations and conflicts substantively with them. Although it is well known that the ISE LOD definition does not follow best practice, it continues to be used due to simplicity and a lack of available methods for estimating LOD for nonlinear sensors. Here, we use ISEs as a model system for estimation of LOD for nonlinear sensors that is consistent with broad IUPAC recommendations and justified using statistical theory. Using freely available software, the new approach and updated definition is demonstrated through theory, simulation, and an environmental application. The results show that the current LOD definition for ISEs performs substantially worse than the proposed definition when assessed against IUPAC recommendations, including ignoring sensor noise and LOD uncertainty, leading to bias of an order of magnitude or more. Further, the environmental application shows that the new definition, which includes estimates of LOD uncertainty, allows more objective assessment of sensor response and fitness for purpose. The growing demand for ultrasensitive sensors that operate in complex matrices has pushed the boundaries of traditional calibration approaches. These sensors often operate near their limit of detection (LOD), with additional challenges created if their response is nonlinear. These challenges are amplified when assessing new sensors, since they may be less reproducible and noisier than benchmark techniques.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: ■ Experimental Sectionmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Establishing Meaningful Limits of Detection for Ion-Selective Electrodes and Other Nonlinear Sensors

et al. 2019

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Concurrent measurement of nitrate and ammonium in water and soil samples using ion‐selective electrodes: Tackling sensitivity and precision issues

Fayose

Thomas

Radu

et al. 2020

Analytical Science Advances

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In this paper, we demonstrate the suitability, sensitivity, and precision of low‐cost and easy‐to‐use ion‐selective electrodes (ISEs) for concurrent detection of NH4+ and NO3‐ in soil and water by technical and non‐technical end‐users to enable efficient soil and water management exposed to chronic reactive nitrogen loading. We developed a simplified methodology for sample preparation followed by the demonstration of an analytical methodology resulting in improvements of sensitivity and precision of ISEs. Herein, we compared and contrasted ISEs with traditional laboratory‐based technique such as Flow Injection Analysis (FIA) and portable colorimetric assay followed by comparisons of linear regression and Bayesian nonlinear calibration approaches applied on both direct potentiometry and standard addition modes of analysis in terms of in‐field applications and improvement of sensitivity and precision. The ISEs were validated for sensing on a range of ambient soil and water samples representing a range of NH4+ and NO3‐ concentrations from pristine to excessive saturation conditions. Herein developed methodology showed excellent agreement with lab‐based and portable analytical techniques while demonstrating improvements in precision and sensitivity analysis illustrated by a decrease in confidence intervals by 50‐60%. We also demonstrated the utilization of the entire ISE response curve thus removing the biases originating from linear approximation which is often currently employed. Therefore, we show that ISEs are robust yet low cost and an easy to use technology that can enable high‐frequency measurement of mineral N and help to improve our understanding of N transformation processes as influenced by soil management, fertilization, land use, and climate change.

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Multivariate limit of detection for non-linear sensor arrays

Alsaedi

McGraw

Schaerf

et al. 2020

Chemometrics and Intelligent Laboratory Systems

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Semi-Automated Data Analysis for Ion-Selective Electrodes and Arrays Using the R Package ISEtools

Cited by 4 publications

References 19 publications

Establishing Meaningful Limits of Detection for Ion-Selective Electrodes and Other Nonlinear Sensors

Establishing Meaningful Limits of Detection for Ion-Selective Electrodes and Other Nonlinear Sensors

Concurrent measurement of nitrate and ammonium in water and soil samples using ion‐selective electrodes: Tackling sensitivity and precision issues

Multivariate limit of detection for non-linear sensor arrays

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