Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium

In this work we explore the corrosion inhibition of steel in acidic medium for a diverse set of organic compounds by developing a KNIME workflow including the newly introduced Enalos KNIME nodes. We have integrated in a single database 186 corrosion inhibition data of steel in acidic medium including 55 organic inhibitors in different concentrations and investigated the structural characteristics that influence the corrosion inhibition effect. We introduce the custom made Enalos KNIME nodes that are made publicly available by Novamechanics Ltd, as key – nodes to develop robust and validated quantitative structure–property models (QSPRs). Tasks such as assessing the structural characteristics of compounds, validating the model and defining the domain of its applicability are easily addressed using the Enalos family nodes. We have concluded in an accurate kNN model that can reliably predict the corrosion inhibition of a given compound.

► Enalos KNIME nodes: key - nodes to develop robust and validated QSPRs.
► Prediction of corrosion inhibition of steel in acidic medium.
► KNIME workflow for QSPR/QSAR studies.