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

Abstract

A new software package, ISEtools, is introduced for use within the popular open-source programming language R that allows Bayesian statistical data analysis techniques to be implemented in a straightforward manner. Incorporating all collected data simultaneously, this Bayesian approach naturally accommodates sensor arrays and provides improved limit of detection estimates, including providing appropriate uncertainty estimates. Utilising >1500 lines of code, ISEtools provides a set of three core functions—loadISEdata, describeISE, and analyseISE— for analysing ion-selective electrode data using the Nikolskii–Eisenman equation. The functions call, fit, and extract results from Bayesian models, automatically determining data structures, applying appropriate models, and returning results in an easily interpretable manner and with publication-ready figures. Importantly, while advanced statistical and computationally intensive methods are employed, the functions are designed to be accessible to non-specialists. Here we describe basic features of the package, demonstrated through a worked environmental application.