EI-MS

Bartosz Majewski1, Marta Łabuda1,2

  • 1Department of Theoretical Physics and Quantum Information, Gdańsk University of Technology, Narutowicza 11/12, 80-233 Gdańsk, Poland.

概括

这项研究引入了一种混合深度学习模型,用于从分子结构中预测电子电离 (EI) 质谱 (MS) 光谱. 这种方法增强了用于化合物识别的光谱库覆盖范围.

相关概念视频

Emission Spectra02:39

Emission Spectra

When solids, liquids, or condensed gases are heated sufficiently, they radiate some of the excess energy as light. Photons produced in this manner have a range of energies, and thereby produce a continuous spectrum in which an unbroken series of wavelengths is present.
76.6K
Hybrid Zones02:29

Hybrid Zones

Hybrid zones are narrow regions where two closely related species interact, mate, and produce hybrids. Relative to either parent species, hybrids may possess distinct phenotypic or genetic differences that impact their survival and reproductive success. The genetic variances introduced by hybridization influence species diversity and speciation processes within the hybrid zone.
22.0K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
67.8K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
46.1K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
49.3K