{"title":"将实验数据与计算方法相结合,快速完整地预测溶液中的茜素含量","authors":"Thanh Huyen Linh Tran , Baptiste Rigaud , Maguy Jaber , Romain Berraud-Pache","doi":"10.1016/j.dyepig.2024.112242","DOIUrl":null,"url":null,"abstract":"<div><p>In the field of cultural heritage, understanding the nature of pigments and dyes is of great importance for conservation issues. Among the many natural dyes used in paintings or textiles, madder was one of the most important sources of red color at the time and was present in a wide variety of objects. However, due to extraction challenges, impurities, and high costs, a lot of information are not easily available. In this publication we designed a computational protocol able to reproduce the spectroscopic properties of two dyes, alizarin and alizarin red S. This framework allows us to compute both Ultraviolet–Visible absorption spectra and Nuclear Magnetic Resonance (NMR) with good accuracy as well as reproduce with precision the CIELAB color. We have also explored different types of interactions that impact these properties, notably the solvation effect. We found that microsolvation is sufficient to reproduce the experimental measurements made in water. The high accuracy of the computation method makes this technique particularly promising for a non-destructive study of dyes on works of art and the preservation of cultural heritage.</p></div>","PeriodicalId":302,"journal":{"name":"Dyes and Pigments","volume":null,"pages":null},"PeriodicalIF":4.1000,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Rapid and complete prediction of alizarin in solution by combining experimental data with computational methods\",\"authors\":\"Thanh Huyen Linh Tran , Baptiste Rigaud , Maguy Jaber , Romain Berraud-Pache\",\"doi\":\"10.1016/j.dyepig.2024.112242\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In the field of cultural heritage, understanding the nature of pigments and dyes is of great importance for conservation issues. Among the many natural dyes used in paintings or textiles, madder was one of the most important sources of red color at the time and was present in a wide variety of objects. However, due to extraction challenges, impurities, and high costs, a lot of information are not easily available. In this publication we designed a computational protocol able to reproduce the spectroscopic properties of two dyes, alizarin and alizarin red S. This framework allows us to compute both Ultraviolet–Visible absorption spectra and Nuclear Magnetic Resonance (NMR) with good accuracy as well as reproduce with precision the CIELAB color. We have also explored different types of interactions that impact these properties, notably the solvation effect. We found that microsolvation is sufficient to reproduce the experimental measurements made in water. The high accuracy of the computation method makes this technique particularly promising for a non-destructive study of dyes on works of art and the preservation of cultural heritage.</p></div>\",\"PeriodicalId\":302,\"journal\":{\"name\":\"Dyes and Pigments\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.1000,\"publicationDate\":\"2024-05-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Dyes and Pigments\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0143720824003073\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, APPLIED\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Dyes and Pigments","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0143720824003073","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
引用次数: 0
摘要
在文化遗产领域,了解颜料和染料的性质对于保护问题非常重要。在众多用于绘画或纺织品的天然染料中,茜草是当时最重要的红色来源之一,广泛存在于各种文物中。然而,由于提取难度大、杂质多、成本高,很多信息并不容易获得。在这篇论文中,我们设计了一种计算方案,能够重现茜素和茜素红 S 这两种染料的光谱特性。这个框架使我们能够准确计算紫外-可见吸收光谱和核磁共振(NMR),并精确重现 CIELAB 颜色。我们还探索了影响这些特性的不同类型的相互作用,特别是溶解效应。我们发现,微溶解足以重现在水中进行的实验测量。计算方法的高精确度使这项技术在对艺术品上的染料进行非破坏性研究和保护文化遗产方面大有可为。
Rapid and complete prediction of alizarin in solution by combining experimental data with computational methods
In the field of cultural heritage, understanding the nature of pigments and dyes is of great importance for conservation issues. Among the many natural dyes used in paintings or textiles, madder was one of the most important sources of red color at the time and was present in a wide variety of objects. However, due to extraction challenges, impurities, and high costs, a lot of information are not easily available. In this publication we designed a computational protocol able to reproduce the spectroscopic properties of two dyes, alizarin and alizarin red S. This framework allows us to compute both Ultraviolet–Visible absorption spectra and Nuclear Magnetic Resonance (NMR) with good accuracy as well as reproduce with precision the CIELAB color. We have also explored different types of interactions that impact these properties, notably the solvation effect. We found that microsolvation is sufficient to reproduce the experimental measurements made in water. The high accuracy of the computation method makes this technique particularly promising for a non-destructive study of dyes on works of art and the preservation of cultural heritage.
期刊介绍:
Dyes and Pigments covers the scientific and technical aspects of the chemistry and physics of dyes, pigments and their intermediates. Emphasis is placed on the properties of the colouring matters themselves rather than on their applications or the system in which they may be applied.
Thus the journal accepts research and review papers on the synthesis of dyes, pigments and intermediates, their physical or chemical properties, e.g. spectroscopic, surface, solution or solid state characteristics, the physical aspects of their preparation, e.g. precipitation, nucleation and growth, crystal formation, liquid crystalline characteristics, their photochemical, ecological or biological properties and the relationship between colour and chemical constitution. However, papers are considered which deal with the more fundamental aspects of colourant application and of the interactions of colourants with substrates or media.
The journal will interest a wide variety of workers in a range of disciplines whose work involves dyes, pigments and their intermediates, and provides a platform for investigators with common interests but diverse fields of activity such as cosmetics, reprographics, dye and pigment synthesis, medical research, polymers, etc.