在食品中使用NH离子的基础知识,以通过选择的离子流管质谱测量来准确量化甲酸
1QuantumSIMM, Kangra, HP, India.
European journal of mass spectrometry (Chichester, England)
|January 8, 2025
概括
这项研究使用计算化学来研究甲酸,揭示它们对质子和电荷转移的易感性. 氨离子 (NH4+) 被认为是通过化学电离质谱法量化酸盐的理想选择.
科学领域:
- 环境化学环境化学
- 计算化学的计算化学
- 分析化学 分析化学
背景情况:
- 甲酸乙是一种常见的塑化剂,具有潜在的健康风险.
- 了解它们的反应性对于环境和健康评估至关重要.
- 计算方法提供了关于甲酸盐行为和检测的见解.
研究的目的:
- 通过计算来研究甲酸乙酸的特性和反应性.
- 评估使用各种试剂离子进行甲酸盐分析的可行性.
- 为了确定最佳的质谱技术用于甲酸盐检测.
主要方法:
- 密度函数理论 (DFT) 使用B3LYP/6-311++G(d,p) 基础集.
- 分子性质的计算:双极时刻,极化性,质子亲和力,电离能.
- 用H3O+,NH4+,NO+和O-离子计算反应动力学和热力学.
主要成果:
- 甲酸具有较高的质子亲和力和电离能,表明对质子和电荷转移的敏感性.
- 高二极矩与质子转移反应质谱 (PTR-MS) 和选择性离子流管质谱 (SIFT-MS) 中的高速系数相关.
- 氨离子 (NH4+) 显示出适合使用NH4+-化学电离质谱法 (CI-MS) 量化酸盐,因为它们的能量概况.
结论:
- 计算分析提供了详细的了解甲酸的反应性.
- 特定的试剂离子和质谱技术更适合用于甲酸盐检测和量化.
- NH4+-CI-MS成为准确的甲酸乙烯分析的一个有前途的方法.
更多相关视频
09:34Improved Polymerase Chain Reaction-restriction Fragment Length Polymorphism Genotyping of Toxic Pufferfish by Liquid Chromatography/Mass Spectrometry
Published on: September 20, 2016
11.1K
08:56Detection of Regulated Ergot Alkaloids in Food Matrices by Liquid Chromatography-Trapped Ion Mobility Spectrometry-Time-of-Flight Mass Spectrometry
Published on: November 22, 2024
556
相关概念视频
Mass Spectrum: Interpretation
1.1K
An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a low-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.
To...
To...
1.1K
Mass Spectrometry: Overview
4.5K
Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass. One common type of ionization, known as electrospray ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave...
4.5K
High-Performance Liquid Chromatography: Types of Detectors
468
The role of the detectors in High-Performance Liquid Chromatography (HPLC) is to analyze the solutes as they exit from the chromatographic column. The detector recognizes the solute's property and generates corresponding electrical signals, which are converted into a readable graph of the detector's response versus elution time called a chromatogram at the computer. There are several types of HPLC detectors, each with its own advantages and limitations, depending on the analyte...
468
Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation
1.1K
The fragmentation patterns observed for compounds such as carboxylic acids, esters, and amides in the mass spectra include ⍺-cleavage and McLafferty rearrangement. Fragmentation by ⍺-cleavage preferentially occurs at the carbon-carbon bond at the ⍺-position next to the carboxylic group to generate a neutral radical and a cation. Long chain compounds with hydrogen at their γ-carbon undergo McLafferty rearrangement to give a radical cation and a neutral alkene.
For example,...
For example,...
1.1K
