Model-based optimal design of experiments - semidefinite and nonlinear programming formulations [0.03%]
基于模型的实验最优设计-半定和非线性规划公式化
Belmiro P M Duarte,Weng Kee Wong,Nuno M C Oliveira
Belmiro P M Duarte
We use mathematical programming tools, such as Semidefinite Programming (SDP) and Nonlinear Programming (NLP)-based formulations to find optimal designs for models used in chemistry and chemical engineering. In particular, we employ local d...
A Sequential Algorithm for Multiblock Orthogonal Projections to Latent Structures [0.03%]
多块正交投影到潜在结构的序列算法
Bradley Worley,Robert Powers
Bradley Worley
Methods of multiblock bilinear factorizations have increased in popularity in chemistry and biology as recent increases in the availability of information-rich spectroscopic platforms has made collecting multiple spectroscopic observations ...
Quantification and statistical significance analysis of group separation in NMR-based metabonomics studies [0.03%]
基于核磁共振代谢组学研究中分组差异的量化及统计学意义分析方法研究
Aaron M Goodpaster,Michael A Kennedy
Aaron M Goodpaster
Currently, no standard metrics are used to quantify cluster separation in PCA or PLS-DA scores plots for metabonomics studies or to determine if cluster separation is statistically significant. Lack of such measures makes it virtually impos...
Bradley Worley,Robert Powers
Bradley Worley
NMR metabolic fingerprinting methods almost exclusively rely upon the use of one-dimensional (1D) 1H NMR data to gain insights into chemical differences between two or more experimental classes. While 1D 1H NMR spectroscopy is a powerful, h...
Constructing Metabolic Association Networks Using High-dimensional Mass Spectrometry Data [0.03%]
基于高维质谱数据构建代谢关联网络
Imhoi Koo,Xiaoli Wei,Xue Shi et al.
Imhoi Koo et al.
The goal of metabolic association networks is to identify topology of a metabolic network for a better understanding of molecular mechanisms. An accurate metabolic association network enables investigation of the functional behavior of meta...
Coefficient of Variation, Signal-to-Noise Ratio, and Effects of Normalization in Validation of Biomarkers from NMR-based Metabonomics Studies [0.03%]
基于核磁共振的代谢组学研究中变异系数、信噪比及标准化对生物标记物验证的影响
Bo Wang,Aaron M Goodpaster,Michael A Kennedy
Bo Wang
A primary goal of metabonomics research is biomarker discovery for human diseases based on differences in metabolic profiles between healthy and diseased patient populations. One of the most significant challenges in biomarker discovery is ...
Bradley Worley,Robert Powers
Bradley Worley
Nuclear magnetic resonance (NMR) spectroscopy has proven invaluable in the diverse field of chemometrics due to its ability to deliver information-rich spectral datasets of complex mixtures for analysis by techniques such as principal compo...
Chemometric Resolution and Quantification of Four-Way Data Arising from Comprehensive 2D-LC-DAD Analysis of Human Urine [0.03%]
基于二维液相色谱-二极管阵列检测器联用技术的人尿四元数据的化学计量学解析与定量研究
Hope P Bailey,Sarah C Rutan
Hope P Bailey
Two-dimensional liquid chromatography (LC×LC) is quickly becoming an important technique for the analysis of complex samples, owing largely to the relatively high peak capacities attainable by this analytical technique. With the increase i...