论文部分内容阅读
作为一种简单、快速、无损和绿色的分析技术，近红外光谱分析在工农业生产的各个领域得到了广泛的应用。而随着近红外光谱分析技术在各个领域中应用规模的扩大，越来越多的情况下需要使用多台光谱仪器采集光谱。
基于独立成分分析的多仪器模型转移方法
【摘 要】
：
作为一种简单、快速、无损和绿色的分析技术，近红外光谱分析在工农业生产的各个领域得到了广泛的应用。而随着近红外光谱分析技术在各个领域中应用规模的扩大，越来越多的情况下需要使用多台光谱仪器采集光谱。
【机 构】
：
武汉轻工大学食品科学与工程学院,湖北省武汉市常青花园学府南路68号,430023 湖北省农业科学院
【出 处】
：
中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛
【发表日期】
：
2017年10期
其他文献
由于近红外光谱数据的变量数远大于样本数且变量之间共线性强，利用多元线性回归方法对近红外光谱数据建模往往不能得到较好的模型。最小绝对收缩和选择算子(LASSO)是一种利用罚函数来提高模型预测能力的算法，该算法使用1-范数约束不仅能够解决高维度和共线性问题，还能使建立的模型具有“稀疏性”，即算法在建模中具有自动进行波长选择的效果。
众所周知，受限于介观尺度下的流体与体相流体之间的物理化学性质有着显著的区别。因而可以通过考察受限尺度、温度、分子间相互作用等对流体的物理行为进行调控。
Deep Learning Based Regression and Multi-class Models for Acute Oral Toxicity Prediction with Automa
Median lethal death,LD50,is a general indicator of compound acute oral toxicity(AOT).Various in silico methods were developed for AOT prediction to reduce costs and time.
OrangeModeling - a tool for machine learning based quantitative structure-property relationship mode
Machine learning methods for constructing quantitative structure-activity relationship(QSAR)or quantitative structure-property relationship(QSPR)models were widely applied in drug discovery,environmen
Discovery of LspA Inhibitors as Novel Antibacterial Agents:Virtual Screening,Synthesis and Biologica
The emergence and spread of antibiotic resistance represent a severe global issue.New drug targets and novel lead compounds that exempt from cross-resistance to existing drugs are urgently needed.
拉曼光谱技术(Raman spectroscopy technique)是一种非破坏性的指纹成像技术，因不需要样品前处理，具有快速、无损检测的优点，采用表面增强处理后能单分子水平获取物质的结构和组成信息，适用于对生物体系的研究。
Elevated expression of polo-like kinase 1(Plk1)has been reported in a wide spectrum of cancers in humans,and inhibition of Plk1 activity results in mitotic arrest and apoptosis [1-5].
Theoretical Insights into Polymorphic Co-crystal of 5-Fluorouracil and 4-Hydroxybenzoic acid:Stabili
5-Fluorouracil(5-Fu)is used as active pharmaceutical ingredients in treatment cancer,with moderate aqueous solubility and low permeability.
Near infrared(NIR)spectroscopy combined with multivariate calibration has been widely used for the quantitative analysis of complex samples in petrochemical,agricultural,pharmaceutical and other field
The label-free ratiometric fluorescent aptamer sensor based on the quantitative fluorescence model a
In this work,a ratiometric fluorescent aptamer sensor was developed to achieve the simple,rapid and label-free detection of Pb2+based on the quantitative fluorescence model(QFM)and dual wavelength mon