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相关概念视频

Mass Spectrometers01:16

Mass Spectrometers

9.6K
This lesson details the instrumentation of a mass spectrometer—a physical instrument to perform mass spectrometry on analyte molecules and record the characteristic mass spectra. This is achieved via three chief functions:
9.6K
MALDI-TOF Mass Spectrometry01:19

MALDI-TOF Mass Spectrometry

5.8K
Mass spectrometry is a powerful characterization technique that can identify and separate a wide variety of compounds ranging from chemical to biological entities, based on their mass-to-charge ratio (m/z). The instruments that allow this detection, known as mass spectrometers, have three components: an ion source, a mass analyzer, and a detector. These spectrometers differ based on the nature of their ion source and analyzers.Matrix-assisted laser desorption ionization (MALDI) is a commonly...
5.8K
Mass Analyzers: Overview01:13

Mass Analyzers: Overview

2.1K
The mass analyzer is a crucial component of the mass spectrometer. In the ionization chamber, the vaporized sample is bombarded with a high-energy electron beam to generate a radical cation and further fragment into neutral molecules, radicals, and cations. A series of negatively charged accelerator plates accelerate the cations into the mass analyzer. The mass analyzer separates ions according to their mass-to-charge (m/z) ratios and then directs them to the detector. The common types of mass...
2.1K
Mass Analyzers: Common Types01:19

Mass Analyzers: Common Types

2.0K
The quadrupole mass analyzer consists of four cylindrical metal rods arranged in a diamond carrying a DC voltage and a radio-frequency AC voltage. The motion of ions through the quadrupole depends on the field strength, causing only ions of a certain m/z to resonate successfully and strike the detector at a given field strength. Though the transmission rate for these analyzers is high, the exact elemental composition of the sample is not determined because of low resolution; however, they are...
2.0K
Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

2.1K
Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
2.1K
Quantitative Analysis01:12

Quantitative Analysis

1.7K
Quantitative analysis is a technique for measuring the amount of specific constituents in a sample. When the sample's composition is unknown, qualitative analysis is performed first to identify its components, which ensures that the correct substances are measured during the quantitative phase.
In quantitative analysis, two key measurements are made: the sample quantity and a property proportional to the amount of the analyte (the substance being analyzed). This forms the basis of the...
1.7K

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A Strategy for Sensitive, Large Scale Quantitative Metabolomics
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A Strategy for Sensitive, Large Scale Quantitative Metabolomics

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用机器学习和量子计算机收集化学理解

Shubin Liu1,2

  • 1Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, United States.

ACS physical chemistry Au
|April 1, 2024
PubMed
概括

机器学习 (ML) 和量子计算机 (QC) 准备通过提供解决施罗丁格方程的新方法来彻底改变理论化学. 克服ML和QC当前的挑战将通过先进的计算方法来解开更深层次的化学见解.

科学领域:

  • 理论和计算化学 理论和计算化学
  • 量子计算是一种量子计算.
  • 机器学习 机器学习

背景情况:

  • 传统的方法,如波函数理论和密度函数理论,提供化学理解.
  • 预测化学计算的未来需要从过去的进步中学习.

研究的目的:

  • 概述理论和计算在化学中的当前作用.
  • 预测机器学习 (ML) 和量子计算机 (QC) 对化学理解的影响.
  • 提出克服ML和QC开发中的挑战的途径.

主要方法:

  • 审查波函数理论和密度函数理论的应用.
  • 分析ML和QC在解决施罗丁格方程中的潜力.
  • 识别挑战,并为ML和QC实施提出解决方案.

主要成果:

  • ML和QC代表了解决施罗丁格方程的范式转变.
  • 利用ML特征和QC量子比特可以带来新的化学理解.
  • 在ML和QC的开发和应用方面仍然存在重大障碍.

结论:

  • ML和QC将改变理论和计算化学.

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  • 克服当前的障碍对于实现ML和QC的潜力至关重要.
  • 预计等级建模将成为in silico模拟的主要方法.