QSAR MODEL OF THE QUORUM-QUENCHING N-ACYL-HOMOSERINE LACTONE LACTONASE ACTIVITY

2008 ◽  
Vol 16 (02) ◽  
pp. 279-293 ◽  
Author(s):  
CHANIN NANTASENAMAT ◽  
THEERAPHON PIACHAM ◽  
TANAWUT TANTIMONGCOLWAT ◽  
THANAKORN NAENNA ◽  
CHARTCHALERM ISARANKURA-NA-AYUDHYA ◽  
...  
Keyword(s):  
Least Squares ◽  
Partial Least Squares ◽  
Quantum Chemical ◽  
Partial Least Squares Regression ◽  
Homoserine Lactone ◽  
Acyl Homoserine Lactone ◽  
Least Squares Regression ◽  
Quantum Chemical Descriptors ◽  
Data Set ◽  
Chemical Descriptors

A quantitative structure-activity relationship (QSAR) study was performed to model the lactonolysis activity of N-acyl-homoserine lactone lactonase. A data set comprising of 20 homoserine lactones and related compounds was taken from the work of Wang et al. Quantum chemical descriptors were calculated using the semiempirical AM1 method. Partial least squares regression was utilized to construct a predictive model. This computational approach reliably reproduced the lactonolysis activity with high accuracy as illustrated by the correlation coefficient in excess of 0.9. It is demonstrated that the combined use of quantum chemical descriptors with partial least squares regression are suitable for modeling the AHL lactonolysis activity.

QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS ON DISSOLVABILITY OF PCDD/Fs USING QUANTUM CHEMICAL DESCRIPTORS AND PARTIAL LEAST SQUARES

2010 ◽  
Vol 09 (supp01) ◽  
pp. 9-22 ◽  
Author(s):  
GUI-NING LU ◽  
XUE-QIN TAO ◽  
ZHI DANG ◽  
WEILIN HUANG ◽  
ZHONG LI
Keyword(s):  
Least Squares ◽  
Partial Least Squares ◽  
Quantum Chemical ◽  
Good Prediction ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantum Chemical Descriptors ◽  
Validation Test ◽  
Pls Analysis ◽  
Chemical Descriptors

The environmental fate of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/Fs) has become a major issue in recent decades. Quantitative structure–property relationship (QSPR) modeling is a powerful approach for predicting the properties of environmental organic pollutants from their structure descriptors. In this study, QSPR models were established for estimating water solubility (- log S W ) and n-octanol/water partition coefficient ( log KOW) of PCDD/Fs. Quantum chemical descriptors computed with density functional theory at the B3LYP/6-31G(d) level and partial least squares (PLS) analysis with an optimizing procedure were used to generate QSPR models for - log S W and log K OW of PCDD/Fs. Optimized models with high correlation coefficients (R2 > 0.983) were obtained for estimating - log S W and log K OW of PCDD/Fs. Both the internal cross validation test [Formula: see text] and external validation test (R2 > 0.965) results showed that the obtained models had high-precision and good prediction capability. The - log S W } and log K OW values predicted by the obtained models are very close to those observed. The PLS analysis indicated that PCDD/Fs with larger electronic spatial extent (R e ), lower molecular total energy (E T ), and smaller energy gap between the lowest unoccupied and the highest occupied molecular orbitals (E LUMO -E HOMO ) tend to be less soluble in water but more lipophilic.

Use of a partial least-squares regression model to predict test day of milk, fat and protein yields in dairy goats

2006 ◽  
Vol 82 (4) ◽  
pp. 463-468 ◽  
Author(s):  
N.P.P. Macciotta ◽  
C. Dimauro ◽  
N. Bacciu ◽  
P. Fresi ◽  
A. Cappio-Borlino
Keyword(s):  
Least Squares ◽  
Partial Least Squares ◽  
Milk Fat ◽  
Partial Least Squares Regression ◽  
Data Sets ◽  
Least Squares Regression ◽  
Dairy Goats ◽  
Data Set ◽  
Multivariate Technique ◽  
Prediction Capability

AbstractA model able to predict missing test day data for milk, fat and protein yields on the basis of few recorded tests was proposed, based on the partial least squares (PLS) regression technique, a multivariate method that is able to solve problems related to high collinearity among predictors. A data set of 1731 lactations of Sarda breed dairy Goats was split into two data sets, one for model estimation and the other for the evaluation of PLS prediction capability. Eight scenarios of simplified recording schemes for fat and protein yields were simulated. Correlations among predicted and observed test day yields were quite high (from 0·50 to 0·88 and from 0·53 to 0·96 for fat and protein yields, respectively, in the different scenarios). Results highlight great flexibility and accuracy of this multivariate technique.

Variable Selection in near Infrared Spectroscopy Based on Significance Testing in Partial Least Squares Regression

2000 ◽  
Vol 8 (2) ◽  
pp. 117-124 ◽  
Author(s):  
F. Westad ◽  
H. Martens
Keyword(s):  
Variable Selection ◽  
Least Squares ◽  
Partial Least Squares ◽  
Partial Least Squares Regression ◽  
Near Infrared ◽  
Model Parameters ◽  
Least Squares Regression ◽  
Data Set ◽  
Number Of Segments ◽  
Better Than

A jack-knife based method for variable selection in partial least squares regression is presented. The method is based on significance tests of model parameters, in this paper applied to regression coefficients. The method is tested on a near infrared (NIR) spectral data set recorded on beer samples, correlated to extract concentration and compared to other methods with known merit. The results show that the jack-knife based variable selection performs as well or better than other variable selection methods do. Furthermore, results show that the method is robust towards various cross-validation schemes (the number of segments and how they are chosen).

scholarly journals Authentication of the Origin, Variety and Roasting Degree of Coffee Samples by Non-Targeted HPLC-UV Fingerprinting and Chemometrics. Application to the Detection and Quantitation of Adulterated Coffee Samples

Foods ◽  
2020 ◽  
Vol 9 (3) ◽  
pp. 378 ◽  
Author(s):  
Nerea Núñez ◽  
Xavi Collado ◽  
Clara Martínez ◽  
Javier Saurina ◽  
Oscar Núñez
Keyword(s):  
Least Squares ◽  
Partial Least Squares ◽  
High Performance ◽  
Partial Least Squares Regression ◽  
Prediction Errors ◽  
Least Squares Regression ◽  
Chromatographic Fingerprints ◽  
Sample Classification ◽  
Chemical Descriptors

In this work, non-targeted approaches relying on HPLC-UV chromatographic fingerprints were evaluated to address coffee characterization, classification, and authentication by chemometrics. In general, high-performance liquid chromatography with ultraviolet detection (HPLC-UV) fingerprints were good chemical descriptors for the classification of coffee samples by partial least squares regression-discriminant analysis (PLS-DA) according to their country of origin, even for nearby countries such as Vietnam and Cambodia. Good classification was also observed according to the coffee variety (Arabica vs. Robusta) and the coffee roasting degree. Sample classification rates higher than 89.3% and 91.7% were obtained in all the evaluated cases for the PLS-DA calibrations and predictions, respectively. Besides, the coffee adulteration studies carried out by partial least squares regression (PLSR), and based on coffees adulterated with other production regions or variety, demonstrated the good capability of the proposed methodology for the detection and quantitation of the adulterant levels down to 15%. Calibration, cross-validation, and prediction errors below 2.9%, 6.5%, and 8.9%, respectively, were obtained for most of the evaluated cases.

ESTIMATION OF DISSOLVABILITY OF CHLORIC AND ALKYL BENZENE DERIVATIVES USING QUANTUM CHEMICAL DESCRIPTORS AND PARTIAL LEAST SQUARES

2008 ◽  
Vol 07 (05) ◽  
pp. 989-999 ◽  
Author(s):  
XUE-QIN TAO ◽  
GUI-NING LU ◽  
HONG-LIN FEI ◽  
KANG-QUN ZHOU
Keyword(s):  
Least Squares ◽  
Partial Least Squares ◽  
Quantum Chemical ◽  
Density Functional ◽  
Benzene Derivatives ◽  
Quantum Chemical Descriptors ◽  
Alkyl Benzene ◽  
Validation Test ◽  
Pls Analysis ◽  
Chemical Descriptors

Quantitative structure–property relationship (QSPR) modeling is a powerful approach for predicting environmental behavior of organic pollutants with their structure descriptors. This study reports two optimal QSPR models for estimating water solubility ( log S W ) and n-octanol/water partition coefficient ( log K OW ) of chloric and alkyl benzene derivatives. Quantum chemical descriptors computed with density functional theory at B3LYP/6-31G(d) level and partial least squares (PLS) analysis with optimizing procedure were used for generating QSPR models for log S W and log K OW of chloric and alkyl benzene derivatives. The correlation coefficients of the optimal models for log S W and log K OW were 0.973 and 0.990, respectively. The results of internal cross-validation test and external validation test showed that both of the optimal models had high fitting precision and good predicting ability. The log S W and log K OW values predicted by the optimal models are very close to those observed. The PLS analysis indicated that chloric and alkyl benzene derivatives with larger electronic spatial extent and lower molecular total energy tend to be more hydrophobic and lipophilic, and smaller energy gap between the lowest unoccupied and the highest occupied molecular orbitals leads to larger dissolvability.

Use of reflectance spectroscopy to estimate the organic carbon and CaCO3 contents of soils

2012 ◽  
Vol 61 (2) ◽  
pp. 277-290 ◽  
Author(s):  
Ádám Csorba ◽  
Vince Láng ◽  
László Fenyvesi ◽  
Erika Michéli
Keyword(s):  
Organic Carbon ◽  
Least Squares ◽  
Partial Least Squares ◽  
Partial Least Squares Regression ◽  
Mean Squared Error ◽  
Reflectance Spectroscopy ◽  
Least Squares Regression ◽  
Root Mean Squared Error ◽  
Squared Error

Napjainkban egyre nagyobb igény mutatkozik olyan technológiák és módszerek kidolgozására és alkalmazására, melyek lehetővé teszik a gyors, költséghatékony és környezetbarát talajadat-felvételezést és kiértékelést. Ezeknek az igényeknek felel meg a reflektancia spektroszkópia, mely az elektromágneses spektrum látható (VIS) és közeli infravörös (NIR) tartományában (350–2500 nm) végzett reflektancia-mérésekre épül. Figyelembe véve, hogy a talajokról felvett reflektancia spektrum információban nagyon gazdag, és a vizsgált tartományban számos talajalkotó rendelkezik karakterisztikus spektrális „ujjlenyomattal”, egyetlen görbéből lehetővé válik nagyszámú, kulcsfontosságú talajparaméter egyidejű meghatározása. Dolgozatunkban, a reflektancia spektroszkópia alapjaira helyezett, a talajok ösz-szetételének meghatározását célzó módszertani fejlesztés első lépéseit mutatjuk be. Munkánk során talajok szervesszén- és CaCO3-tartalmának megbecslését lehetővé tévő többváltozós matematikai-statisztikai módszerekre (részleges legkisebb négyzetek módszere, partial least squares regression – PLSR) épülő prediktív modellek létrehozását és tesztelését végeztük el. A létrehozott modellek tesztelése során megállapítottuk, hogy az eljárás mindkét talajparaméter esetében magas R2értéket [R2(szerves szén) = 0,815; R2(CaCO3) = 0,907] adott. A becslés pontosságát jelző közepes négyzetes eltérés (root mean squared error – RMSE) érték mindkét paraméter esetében közepesnek mondható [RMSE (szerves szén) = 0,467; RMSE (CaCO3) = 3,508], mely a reflektancia mérési előírások standardizálásával jelentősen javítható. Vizsgálataink alapján arra a következtetésre jutottunk, hogy a reflektancia spektroszkópia és a többváltozós kemometriai eljárások együttes alkalmazásával, gyors és költséghatékony adatfelvételezési és -értékelési módszerhez juthatunk.

Speech Emotion Recognition Based on Sparse Representation

2013 ◽  
Vol 38 (4) ◽  
pp. 465-470 ◽  
Author(s):  
Jingjie Yan ◽  
Xiaolan Wang ◽  
Weiyi Gu ◽  
LiLi Ma
Keyword(s):  
Dimensionality Reduction ◽  
Emotion Recognition ◽  
Least Squares ◽  
Partial Least Squares ◽  
Partial Least Squares Regression ◽  
Speech Emotion Recognition ◽  
Least Squares Regression ◽  
Computer Science Pedagogy ◽  
Reduction Methods ◽  
Analysis Computer

Abstract Speech emotion recognition is deemed to be a meaningful and intractable issue among a number of do- mains comprising sentiment analysis, computer science, pedagogy, and so on. In this study, we investigate speech emotion recognition based on sparse partial least squares regression (SPLSR) approach in depth. We make use of the sparse partial least squares regression method to implement the feature selection and dimensionality reduction on the whole acquired speech emotion features. By the means of exploiting the SPLSR method, the component parts of those redundant and meaningless speech emotion features are lessened to zero while those serviceable and informative speech emotion features are maintained and selected to the following classification step. A number of tests on Berlin database reveal that the recogni- tion rate of the SPLSR method can reach up to 79.23% and is superior to other compared dimensionality reduction methods.

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