从三线性分解算法对液相色谱-质谱联用仪(LC-MS)多样本测定数据分辨的适用性角度人手,探讨了双线性和三线性分解算法的实际应用效果、存在的问题及其解决方案.本文选择含有低丰度肽段和高干扰背景信号的代表性测定数据进行测试.结果表明,双线性方法不具有分辨唯一性,不能分离LC-MS多样品测定数据存在的背景干扰,从而不适用于低丰度肽段问题的分析.常规的三线性分解算法难以满足质谱信号具有的数学特性——稀疏性,分辨结果并不完全可靠.本文提出了具有非负约束的交替三线性分解(non-negative alternating trilinear decomposition,NNATLD)新算法用于LC-MS多样本测定数据分辨及数学分离,能够很好地适应质谱的数学特性,且具有计算资源节约和收敛速度快等特点.
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