Kenneth López Pérez,Anita Rácz,Dávid Bajusz et al.
Kenneth López Pérez et al.
Extended similarity indices (i.e., generalization of pairwise similarity) have recently gained importance because of their simplicity, fast computation and superiority in tasks like diversity picking. However, they operate with several meta...
Implications of confounding from unmodeled interactions between explanatory variables when using latent variable regression models to make inferences [0.03%]
当使用潜在变量回归模型进行推断时，解释变量之间未建模的交互作用引起的混杂偏倚的影响分析
Olav M Kvalheim,Warren S Vidar,Tim U H Baumeister et al.
Olav M Kvalheim et al.
With linear dependency between the explanatory variables, partial least squares (PLS) regression is commonly used for regression analysis. If the response variable correlates to a high degree with the explanatory variables, a model with exc...
Coherent Point Drift Peak Alignment Algorithms Using Distance and Similarity Measures for Two-Dimensional Gas Chromatography Mass Spectrometry Data [0.03%]
基于距离和相似度测量的二维气相色谱质谱数据CPD对齐算法研究
Zeyu Li,Seongho Kim,Sikai Zhong et al.
Zeyu Li et al.
The peak alignment is a vital preprocessing step before downstream analysis, such as biomarker discovery and pathway analysis, for two-dimensional gas chromatography mass spectrometry (2DGCMS)-based metabolomics data. Due to uncontrollable ...
Composition of cometary particles collected during two periods of the Rosetta mission: multivariate evaluation of mass spectral data [0.03%]
罗塞塔任务两个阶段收集的彗星颗粒成分的多元评价_mass谱数据评估
Kurt Varmuza,Peter Filzmoser,Nicolas Fray et al.
Kurt Varmuza et al.
The instrument COSIMA (COmetary Secondary Ion Mass Analyzer) onboard of the European Space Agency mission Rosetta collected and analyzed dust particles in the neighborhood of comet 67P/Churyumov-Gerasimenko. The chemical composition of the ...
Cellwise outlier detection and biomarker identification in metabolomics based on pairwise log ratios [0.03%]
基于成对数比的细胞异常值检测和代谢组学生物标志物识别
Jan Walach,Peter Filzmoser,Štěpán Kouřil et al.
Jan Walach et al.
Data outliers can carry very valuable information and might be most informative for the interpretation. Nevertheless, they are often neglected. An algorithm called cellwise outlier diagnostics using robust pairwise log ratios (cell-rPLR) fo...
Adaptive penalties for generalized Tikhonov regularization in statistical regression models with application to spectroscopy data [0.03%]
用于统计回归模型的广义Tikhonov正则化自适应罚函数及其在光谱数据分析中的应用
Timothy W Randolph,Jimin Ding,Madan G Kundu et al.
Timothy W Randolph et al.
Tikhonov regularization was proposed for multivariate calibration by Andries and Kalivas [1]. We use this framework for modeling the statistical association between spectroscopy data and a scalar outcome. In both the calibration and regress...
Comparative Chemometric Analysis for Classification of Acids and Bases via a Colorimetric Sensor Array [0.03%]
基于色彩传感器阵列分类酸碱的化学计量学分析比较研究
Michael J Kangas,Raychelle M Burks,Jordyn Atwater et al.
Michael J Kangas et al.
With the increasing availability of digital imaging devices, colorimetric sensor arrays are rapidly becoming a simple, yet effective tool for the identification and quantification of various analytes. Colorimetric arrays utilize colorimetri...
Quionolone carboxylic acid derivatives as HIV-1 integrase inhibitors: Docking-based HQSAR and topomer CoMFA analyses [0.03%]
基于对接的HQ SAR和拓扑CoMFA分析作为HIV-1整合酶抑制剂的喹诺酮羧酸衍生物
Jianbo Tong,Pei Zhan,Xiang Simon Wang et al.
Jianbo Tong et al.
Quionolone carboxylic acid derivatives as inhibitors of HIV-1 integrase were investigated as a potential class of drugs for the treatment of acquired immunodeficiency syndrome (AIDS). Hologram quantitative structure-activity relationships (...
Discovery of False Identification Using Similarity Difference in GC-MS based Metabolomics [0.03%]
基于GC-MS代谢组学相似性差异的假标识发现方法
Seongho Kim,Xiang Zhang
Seongho Kim
Compound identification is a critical process in metabolomics. The widely used approach for compound identification in gas chromatography-mass spectrometry (GC-MS) based metabolomics is the spectrum matching, in which the mass spectral simi...
Artificial neural networks as supervised techniques for FT-IR microspectroscopic imaging [0.03%]
红外显微光谱图像的受监督的人工神经网络分析方法研究进展
Peter Lasch,Max Diem,Wolfgang Hänsch et al.
Peter Lasch et al.
In this report the applicability of an improved method of image segmentation of infrared microspectroscopic data from histological specimens is demonstrated. Fourier transform infrared (FT-IR) microspectroscopy was used to record hyperspect...