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Updated: Sep 10, 2025

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

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分析方法とオープンスペクトルデータベースの化学機能使用分類の整理と視覚化

E Tyler Carr1, Gregory Janesch1, Nathaniel Charest2

  • 1Oak Ridge Affiliated Universities (ORAU) Student Services Contractor, 109 T.W Alexander Drive, Research Triangle Park, North Carolina 27711, United States.

Journal of chemical information and modeling
|August 20, 2025
PubMed
まとめ

新しい化学機能分類法 (ChemFuncT) は,21,000以上の化学物質を機能用途によって分類しています. このツールは,分析方法の発見と化学安全性の評価に役立ちます.

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Spectroscopy of Carboxylic Acid Derivatives01:26

Spectroscopy of Carboxylic Acid Derivatives

Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and...
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Qualitative Analysis

Qualitative analysis is the process of identifying elements, ions, or compounds in an unknown sample. It is the first and most fundamental type of analysis based on the hierarchy of analytical goals. This hierarchy is significant as it provides a structured approach to scientific research, with qualitative analysis serving as the initial step, providing essential information before moving on to quantitative or other forms of analysis.
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UV–Vis Spectroscopy: Woodward–Fieser Rules

UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given...
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Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
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