Hyperactive molecules and the World-Wide-Web information system

Abstract

We propose an Internet based standard based on primary chemical MIME types to be used in conjuction with the World-Wide-Web information delivery system. We show how this allows the user to have access to and control of molecular structural and spectroscopic information transparently integrated into scientific publications. We illustrate this with examples of what we have termed ‘hyperactive molecules’ from the areas of quantitative structural modelling, organic synthesis, crystallography, molecular dynamics, NMR, mass and laser emission spectroscopy. The on-screen annotation of 3D molecular diagrams is achieved using a Chemical Structure Markup Language (CSML) and is illustrated with hyperlinks embedded in e.g. two dimensional diagrams in NMR spectra. The implications of these mechanisms for scientific publication in general, the impact on the quality and reproducibility of published experimental data and the enhancement of serendipitous discoveries are discussed.