ISEtools

ISEtools implements Bayesian statistical analyses in R to characterize and calibrate single or multiple ion-selective electrodes (ISEs) by fitting the Nikolskii–Eisenman equation to estimate ion activities and limits of detection with quantified uncertainty.

Key Features:

• Bayesian Statistical Analysis: Incorporates Bayesian methods to analyze ISE data using all collected observations and provide principled uncertainty quantification.
• Core Functionalities: Includes loadISEdata to load and prepare datasets, describeISE to compute descriptive statistics, and analyseISE to apply Bayesian models while automatically determining data structures and appropriate models.
• Nikolskii–Eisenman Equation Fitting: Applies Bayesian models to fit the Nikolskii–Eisenman equation for activity estimation and electrode calibration.
• Limit of Detection and Uncertainty: Produces limit-of-detection estimates with associated uncertainty quantification.
• Multiple ISEs / Sensor Arrays: Supports analysis of single and multiple electrodes, including sensor arrays, for concurrent calibration and comparison.
• Automated Analysis: Automates model fitting and result extraction, including automatic determination of data structure and model selection.
• R Integration: Implemented for use within the R programming environment.
• Output Formatting: Returns results and figures formatted for interpretation and publication.

Scientific Applications:

• Environmental Chemistry: Enables precise estimation of ion activities in environmental samples for monitoring and analysis.
• Analytical Chemistry and Sensor Studies: Supports calibration, validation, and comparative studies of ISEs and sensor arrays to improve ion concentration measurements.

Methodology:

Integrates all relevant data, applies Bayesian model fitting to the Nikolskii–Eisenman equation, automatically determines data structures and appropriate models, and extracts limits of detection with uncertainty quantification.