Unlike synthetic dyes that produce a single hue, natural dyes offer a rich spectrum of colors. Traditionally, artisans controlled these colors through intuition. Modern computational chemistry now enables precise predictions of visible absorption spectra and color. However, most studies focus on individual molecules, while natural dyes are made of complex mixtures. We address this gap by proposing improved methods for predicting spectra of a mixture of natural dyes, focusing on the madder plant, a renowned source of complex colorants. Molecular compositions were determined using liquid chromatography, and the visible spectrum of the mixture was computed, converted to standard color coordinates and compared with experimental data. Our approach achieved high accuracy, with deviations within accepted theoretical error margins, and successfully handled large molecules with sugar groups. Our workflow can be used for other various chemical systems, notably dye mixtures.

You have access to this article

Please wait while we load your content... Something went wrong. Try again?