在处理具有多变量曲线分辨率的染色谱二阶数据时,模拟背景信号的新约束
Maira D Carabajal1, Rocío Pellegrino Vidal2, Juan A Arancibia1
1Departamento de Química Analítica, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Instituto de Química Rosario (CONICET-UNR), Suipacha 531, 2000, Rosario, Argentina.
Analytica chimica acta
|May 27, 2023
概括
使用多变量曲线分辨率交替最小平方 (MCR-ALS) 的化学测量分析可以得到改进. 一个新的背景插值约束减少了染色谱数据处理中的模两可.
科学领域:
- 化学测量 化学测量 化学测量
- 分析化学 分析化学
- 频谱学是一种光谱学.
背景情况:
- 多变量曲线分辨率交替最小方形 (MCR-ALS) 是处理二次色谱数据的标准.
- 数据的基线贡献可能会导致MCR-ALS检索的背景配置文件中的异常块或负下降.
研究的目的:
- 为了解决MCR-ALS中异常特征,检索了由基线贡献引起的背景资料.
- 为改进染色谱数据的MCR-ALS分析引入一个新的约束.
主要方法:
- 开发并描述了MCR-ALS.的新背景插值约束.
- 利用模拟和实验色谱谱数据进行验证.
- 评估了约束对旋转模糊性的影响.
主要成果:
- 新的约束有效地减轻了可检索的背景配置文件中的异常块和负下降.
- 减少了MCR-ALS解决方案中的旋转模糊性.
- 来自实验数据的分析剂度与之前报告的值保持一致.
结论:
- 拟议的背景插值约束提高了MCR-ALS.的可靠性.
- 从处理的数据中改进了物理化学性质的解释.
- 减少了用于染色谱数据分析的MCR-ALS解决方案中的模两可.
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