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NMR Spectroscopy: Chemical Shift Overview

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The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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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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When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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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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A Multimodal Wide-Field Fourier-Transform Raman Microscope
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SPECTRE: Un transformador espectral multimodal para la anotación de moléculas pequeñas

Wangdong Xu1, Byeol Ryu2, Anthony Tong1

  • 1Department of Computer Science and Engineering, University of California San Diego, La Jolla, California 92093, United States.

Journal of chemical information and modeling
|February 25, 2026
PubMed
Resumen

SPECTRE, un nuevo modelo de IA, acelera el descubrimiento de fármacos de productos naturales automatizando la interpretación de los espectros de Resonancia Magnética Nuclear (RMN). Esta herramienta mejora la precisión de la anotación y recuperación de estructuras para la investigación farmacéutica.

Palabras clave:
productos naturalesdescubrimiento de fármacosresonancia magnética nuclearanotación de estructurasinteligencia artificialaprendizaje automáticoquímica computacionalanálisis de espectroselucidación de estructurasrecuperación de moléculas

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Área de la Ciencia:

  • Química
  • Biología Computacional
  • Descubrimiento de Fármacos

Sus antecedentes:

  • Los productos naturales (PN) son cruciales para el desarrollo de productos farmacéuticos como la penicilina y los fármacos contra el cáncer.
  • La espectroscopía de Resonancia Magnética Nuclear (RMN) es vital para determinar las estructuras químicas de los PN.
  • La interpretación manual de espectros de RMN consume mucho tiempo y requiere experiencia especializada.

Objetivo del estudio:

  • Presentar SPECTRE, una herramienta computacional basada en transformadores para acelerar la elucidación de estructuras de productos naturales.
  • Mejorar la precisión y eficiencia de la desreplicación y anotación de estructuras a partir de datos de RMN.
  • Proporcionar información interpretable para los químicos, ayudando a la generación de hipótesis.

Principales métodos:

  • Desarrollo de un novedoso modelo basado en transformadores para la anotación de estructuras utilizando diversos datos de RMN.
  • Creación de una huella dactilar binaria molecular libre de colisiones y optimizada para entropía para mejorar la recuperación de candidatos.
  • Implementación de mapas de similitud de grano fino para la interpretación a nivel de subestructura.

Principales resultados:

  • SPECTRE logra una precisión de anotación de primer nivel del 80% en el top 1 en un gran conjunto de datos (526,163 moléculas).
  • La herramienta proporciona los primeros mapas de similitud de grano fino, lo que permite la interpretación de subestructuras.
  • Precisión mejorada en la recuperación de candidatos moleculares utilizando el novedoso método de huellas dactilares.

Conclusiones:

  • SPECTRE acelera significativamente el proceso de elucidación de estructuras para productos naturales.
  • Las características de interpretabilidad del modelo ofrecen una guía valiosa para los químicos.
  • SPECTRE representa un avance significativo en las herramientas computacionales para el descubrimiento de fármacos y el análisis químico.