Descriptor Reliability Audit: Reproducibility Companion for Molecular-Descriptor Information Reuse in Corrosion-Inhibitor Series
Year: 2026
Type: dataset
Abstract: Journal-neutral reproducibility companion consolidating the active seven-series corrosion-inhibitor evidence, dependence-aware directional descriptor audit, controlled known-ground-truth validation, bounded sensitivity analyses, current supplementary-information source tables, supplementary figure assets, selected r²SCAN-3c raw calculations, and final main-figure source data for the manuscript “Reliability of Molecular Electronic Descriptor Evidence in Corrosion-Inhibitor Series: A Lineage-Aware Directional Audit.” Earlier public Zenodo records remain immutable upstream authorities. The archive does not claim a new statistical estimator, external corrosion-prediction validation, population-level prevalence, validated metal–electrolyte interface mechanisms, or predictive-performance improvement. Raw neutral/protonated GFN2-xTB historical run logs/geometries were not retained in the immutable upstream public archive; preserved final descriptor registries, selected-state summaries, methods records and downstream audit sources are included instead.
Author: Güneş, Ahmet
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7213596159