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Updated: Jun 15, 2025

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow
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使用变压器模型进行详尽的本地化学空间探索.

Alessandro Tibo1, Jiazhen He2, Jon Paul Janet2

  • 1Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. alessandro.tibo@astrazeneca.com.

Nature communications
|August 25, 2024
PubMed
概括

这项研究引入了一个新的分子变压器模型来探索化学空间. 该模型使用相似性内核来改进生成模型,从而更好地发现相关分子.

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Inductive Effects on Chemical Shift: Overview01:27

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The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
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