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.

Keywords

• analytical methods
• bayesian methods
• calibration
• electrochemistry
• limit of detection