Some recent developments in PLS modeling

Wold, Svante; Trygg, Johan; Berglund, Anders; Antti, Henrik

doi:10.1016/s0169-7439(01)00156-3

Cited by 485 publications

(270 citation statements)

References 32 publications

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“…For each model built, the loading vector for the PC was examined to identify the metabolites which contributed to the clusters [35]. PLS-DA is a supervised PR method to maximize the separation between the biological samples [35,36]. In PLS-DA, the X matrix is the measured matrix, i.e., the NMR data, and the Y matrix is made of dummy variables consisting of ones and zeros that indicate the class for each treatment [37].…”

Section: Spectral Pre-processing and Multivariate Data Analysismentioning

confidence: 99%

Assessment of Clam Ruditapes philippinarum as Heavy Metal Bioindicators Using NMR‐Based Metabolomics

Liu

Zhang

You

et al. 2011

CLEAN Soil Air Water

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Research Article Assessment of Clam Ruditapes philippinarum as Heavy Metal Bioindicators Using NMR-Based MetabolomicsThere are mainly distributed three pedigrees (White, Liangdao Red, and Zebra) of Manila clam Ruditapes philippinarum in Yantai population along the Bohai marine and coast. However, the biological differences to environmental stressors have been ignored in toxicology studies, which could lead to the distortion of biological interpretations of toxicological effects induced by environmental contaminants. In this study, we applied a system biology approach, metabolomics to compare the metabolic profiles in digestive gland from three pedigrees of clam and characterize and compare the metabolic responses induced by mercury in clam digestive gland tissues to determine a sensitive pedigree of clam as a preferable bioindicator for metal pollution monitoring and toxicology research. The most abundant metabolites, respectively, included branched-chain amino acids, alanine, and arginine in White samples, glutamate, dimethylglycine, and glycine in Zebra clams and acetylcholine, betaine, glucose, and glycogen in Liangdao Red clams. After 48 h exposure of 20 mg L À1 Hg 2þ , the metabolic profiles from the three pedigrees of clams showed differentially significant changes in alanine, glutamate, succinate, taurine, hypotaurine, glycine, arginine, glucose, etc. Our findings indicate the toxicological effects of mercury exposure in Manila clams including the neurotoxicity, disturbances in energetic metabolisms and osmoregulation in the digestive glands and suggest that Liangdao Red pedigree of clam could be a preferable bioindicator for the metal pollution monitoring based on the more sensitive classes of metabolic changes from digestive glands compared with other two (White and Zebra) pedigrees of clams.

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Section: Spectral Pre-processing and Multivariate Data Analysismentioning

confidence: 99%

Assessment of Clam Ruditapes philippinarum as Heavy Metal Bioindicators Using NMR‐Based Metabolomics

Liu

Zhang

You

et al. 2011

CLEAN Soil Air Water

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“…The first question is: Does the path model assume linear relationships? This is an important question because most relationships between variables describing natural phenomena are nonlinear (O'MEARA 2000;WOLD et al 2001), and there is no reason to believe that this is a modern phenomenon. The second question is: Does the path model reflect what happens at the individual level?…”

Section: Does the Path Model Assume Linear Relationships And Does Itmentioning

confidence: 99%

A mathematical analysis of the evolution of human mate choice traits: Implications for evolutionary psychologists

Kock¹

2011

Journal of Evolutionary Psychology

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Abstract. Sexually reproducing organisms often rely on various traits to judge the attractiveness of potential mates. Many mate choice preferences and traits have evolved through selection by those organisms' ancestors, with traits having been either costly (detrimental to survival) or noncostly in the environment of their evolutionary adaptation. A general mathematical analysis of the evolution of traits used in mate choice is presented. The analysis builds on a combination of Price's covariance equation and Wright's method of path analysis, and includes a set of Monte Carlo simulations. The usefulness of the mathematical analysis is demonstrated through the development of a small but important set of hypotheses and implications for the human species: (1) costly traits used in mate choice by humans should be generally less common and more attractive to the other sex than non-costly traits; (2) costly traits should be disproportionately less common in human females than in males; and (3) some harmful human mental disorders, such as schizophrenia, may have co-evolved as costs of attractive mental traits. It is also shown that similar analyses can be easily employed by evolutionary psychologists to theorize about the evolution of complex mate choice traits, and to test the resulting theories with modern humans through the method of path analysis.

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“…In this study, principal component regression (PCR) and partial least squares regression (PLSR) were used to construct the optimum mathematical model because both algorithms have been widely employed and thoroughly analyzed, and have shown powerful properties in multivariate analysis (Martens, Martens, 2001;Beebe, Kowalski, 1987;Wold et al, 2001;Beebe et al,1998;Kramer, 1998).…”

Section: Samplesmentioning

confidence: 99%

Determination of moisture content in lyophilized mannitol through intact glass vials using NIR micro-spectrometers

Muzzio

Dini²,

Simionato

2011

Braz. J. Pharm. Sci.

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Determination of moisture content in lyophilized solids is fundamental to predict quality and stability of freeze-dried products, but conventional methods are time-consuming, invasive and destructive. The aim of this study was to develop and optimize a fast, inexpensive, noninvasive and nondestructive method for determination of moisture content in lyophilized mannitol, based on an NIR micro-spectrometer instead of a conventional NIR spectrometer. Measurements of lyophilized mannitol were performed through the bottom of rotating glass vials by means of a reflectance probe. The root mean standard error of prediction (RMSEP) and the correlation coefficient (R 2 pred ), yielded by the pre-treatments and calibration method proposed, was 0.233% (w/w) and 0.994, respectively.Uniterms: Near-infrared spectroscopy. Lyophilization. Multivariate analysis. Moisture content. Mannitol. Micro-spectrometer.A determinação do conteúdo de umidade em sólidos liofilizados é fundamental para se prever a qualidade e a estabilidade de produtos liofilizados, mas os métodos convencionais consomem muito tempo, são invasivos e destrutivos. O objetivo desse estudo foi desenvolver e otimizar um método rápido, econômico, não invasivo e não destrutivo para a determinação do conteúdo de umidade em manitol liofilizado, com base em microespectrômetro de infravermelho próximo ao invés de um espectrômetro de infravermelho próximo convencional. As medidas de manitol liofilizado foram realizadas através do fundo de recipiente de vidro em rotação por meio de sonda de reflectância. A raíz do erro médio padrão de predição (RMSEP) e o coeficiente de correlação (R 2 pred ) obtidos pelo prétratamento e pelo método de calibração proposto foram, respectivamente, 0,233% (p/p) e 0,994. Uniterms: Espectroscopia de infravermelho próximo. Liofilização. Análise multivariada. Análise de unidade. Manitol. Microespectrômetro.

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Some recent developments in PLS modeling

Cited by 485 publications

References 32 publications

Assessment of Clam Ruditapes philippinarum as Heavy Metal Bioindicators Using NMR‐Based Metabolomics

Assessment of Clam Ruditapes philippinarum as Heavy Metal Bioindicators Using NMR‐Based Metabolomics

A mathematical analysis of the evolution of human mate choice traits: Implications for evolutionary psychologists

Determination of moisture content in lyophilized mannitol through intact glass vials using NIR micro-spectrometers

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