The death of the Job plot, transparency, open science and online tools, uncertainty estimation methods and other developments in supramolecular chemistry data analysis

2016/01/01 by David Brynn Hibbert, Pall Thordarson · 1 voice
Chemistry · Computer Science · Medicine · #Analytical Chemistry and Chromatography #Computational Drug Discovery Methods #Metal complexes synthesis and properties

paper · pdf · doi:10.1039/c6cc03888c

openalex publication_date 2016/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04

Abstract

The failure of the Job plot, best-practice in uncertainty estimation in host–guest binding studies and an open access webportal for data analysis are reviewed in this Feature Article.

Citations

• A Limited Memory Algorithm for Bound Constrained Optimization
• Algorithm 778: L-BFGS-B
• A Simplex Method for Function Minimization

Discussions

• For individuals interested in supramolecular chemistry and the calculation of binding constants, I highly recommend consulting the following publication doi.org/10.1039/c6cc... [bsky, 0 points, 1 comments]