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相关概念视频

Atomic Emission Spectroscopy: Lab01:29

Atomic Emission Spectroscopy: Lab

151
AES is a powerful analytical technique, especially effective when used with plasma sources, producing abundant spectra in characteristic emission lines. The Inductively Coupled Plasma (ICP), in particular, yields superior quantitative analytical data due to its high stability, low noise, low background, and minimal interferences under optimal experimental conditions. However, newer air-operated microwave sources are emerging as promising alternatives that could be more cost-effective than...
151
Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences01:20

Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences

417
Inductively coupled plasma–mass spectrometry (ICP–MS) is a highly selective and sensitive technique for accurate elemental analysis. Though the analysis of ICP–MS mass spectra is comparatively straightforward, it is affected by spectroscopic and non-spectroscopic interferences. Spectroscopic interferences arise when the plasma contains ionic species with an m/z value the same as the analyte ion. Spectroscopic interference can be categorized as isobaric, polyatomic ions, and...
417
Mass Analyzers: Common Types01:19

Mass Analyzers: Common Types

579
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...
579
Inductively Coupled Plasma Atomic Emission Spectroscopy: Principle01:19

Inductively Coupled Plasma Atomic Emission Spectroscopy: Principle

552
Inductively coupled plasma (ICP) is the most widely used plasma source in atomic emission spectroscopy (AES), also known as Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). The ICP source, or torch, consists of three concentric quartz tubes with argon gas flowing through them. A spark from a Tesla coil initiates the ionization of argon, generating a high-temperature plasma.
The ions and electrons produced interact with the fluctuating magnetic field created by a water-cooled...
552
Inductively Coupled Plasma–Mass Spectrometry (ICP–MS): Overview01:19

Inductively Coupled Plasma–Mass Spectrometry (ICP–MS): Overview

674
In inductively coupled plasma–mass spectrometry (ICP–MS), an inductively coupled plasma (ICP) torch is used as an atomizer and ionizer. Solid samples are dissolved and volatilized before being introduced into the high-temperature argon plasma, while solution samples are nebulized and passed through the high-temperature argon plasma. Plasma dissociates the analytes and ionizes their component atoms to form a mixture of positive ions and molecular species. The positive ions are then...
674
Atomic Absorption Spectroscopy: Radiation and Light Sources01:13

Atomic Absorption Spectroscopy: Radiation and Light Sources

364
Atomic absorption spectroscopy (AAS) relies on the Beer-Lambert law, which requires that the radiation source emits a narrow range of wavelengths to match the absorption characteristics of the analyte atom. The primary criteria for choosing an appropriate radiation source in AAS is to provide a precise and intense emission at specific wavelengths that will allow accurate detection of the analyte.
Two common narrow-range 'line' sources used in AAS are hollow-cathode lamps (HCLs) and...
364

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相关实验视频

Updated: Jun 15, 2025

Characterization of Recombination Effects in a Liquid Ionization Chamber Used for the Dosimetry of a Radiosurgical Accelerator
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积极学习改善了非目标LC/HRMS中的电离效率预测和量化.

Wei-Chieh Wang1, Nahid Amini2, Carolin Huber3

  • 1Department of Chemistry, Stockholm University, Svante Arrhenius väg 16, 114 18 Stockholm, Sweden.

Analytical chemistry
|June 13, 2025
PubMed
概括

积极学习 (AL) 提高了利用机器学习进行化学定量化的电离效率 (IE) 预测. AL策略增强了数据采集,大大减少了预测错误,提高了复杂自然产品分析的准确性.

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相关实验视频

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科学领域:

  • 分析化学 分析化学
  • 计算化学的计算化学

背景情况:

  • 液体染色学电喷离子化高分辨率质谱学 (LC/ESI/HRMS) 对于非目标查 (NTS) 至关重要.
  • 由于有限的化学标准和可变的化学反应,解释LC/ESI/HRMS数据具有挑战性.
  • 机器学习 (ML) 模型可以预测化学定量化的电离效率 (IE),但在训练集之外的数据中遇到困难.

研究的目的:

  • 评估积极学习 (AL) 策略,以改善ML模型中的IE预测.
  • 通过优化数据采集,提高NTS中化学量化的准确性.
  • 探索在有限的标签预算内有效扩展培训数据集的方法.

主要方法:

  • 四种AL方法 (基于集群,基于不确定性,混合,反集群) 和随机基线被用于IE预测.
  • 该研究的重点是获取信息数据点,以扩大ML模型的培训集.
  • 在AL驱动的培训集扩张之前和之后,对Alpinia officinarum中的自然产品进行了量化准确性的评估.

主要成果:

  • 在一次AL代后,观察到IE预测的根平均平方误差 (RMSE) 显著下降 (高达0.3日志单位).
  • 基于集群的AL显示了最小的RMSE减少,而基于不确定性的AL在每次代更大的样本大小下不太实用.
  • 通过AL扩大化学空间,自然产品的量化精度从4.13×的折叠误差提高到2.94×.

结论:

  • 积极学习对于有效的化学空间探索和改进基于ML的IE预测至关重要.
  • 选择AL策略会影响数据采集效率和预测准确度.
  • 更新培训组化学空间覆盖对于提高复杂样本的量化准确性至关重要.