Growth kinetics of borided layers: Artificial neural network and least square approaches

2007 ◽  
Vol 253 (14) ◽  
pp. 6226-6231 ◽  
Author(s):  
I. Campos ◽  
M. Islas ◽  
G. Ramírez ◽  
C. VillaVelázquez ◽  
C. Mota
Keyword(s):  
Neural Network ◽  
Artificial Neural Network ◽  
Growth Kinetics ◽  
Least Square ◽  
Artificial Neural ◽  
Kinetics Of

QSPR MODELLING OF STABILITY CONSTANTS OF METAL-THIOSEMICARBAZONE COMPLEXES USING MULTIVARIATE REGRESSION METHODS AND ARTIFICIAL NEURAL NETWORK

2021 ◽  
Vol 36 (06) ◽  
Author(s):  
NGUYEN MINH QUANG ◽  
TRAN NGUYEN MINH AN ◽  
NGUYEN HOANG MINH ◽  
TRAN XUAN MAU ◽  
PHAM VAN TAT
Keyword(s):  
Neural Network ◽  
Artificial Neural Network ◽  
Stability Constants ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Structure Property ◽  
Least Square Regression ◽  
Thiosemicarbazone Complexes ◽  
Artificial Neural

In this study, the stability constants of metal-thiosemicarbazone complexes, logb11 were determined by using the quantitative structure property relationship (QSPR) models. The molecular descriptors, physicochemical and quantum descriptors of complexes were generated from molecular geometric structure and semi-empirical quantum calculation PM7 and PM7/sparkle. The QSPR models were built by using the ordinary least square regression (QSPROLS), partial least square regression (QSPRPLS), primary component regression (QSPRPCR) and artificial neural network (QSPRANN). The best linear model QSPROLS (with k of 9) involves descriptors C5, xp9, electric energy, cosmo volume, N4, SsssN, cosmo area, xp10 and core-core repulsion. The QSPRPLS, QSPR PCR and QSPRANN models were developed basing on 9 varibles of the QSPROLS model. The quality of the QSPR models were validated by the statistical values; The QSPROLS: R2train = 0.944, Q2LOO = 0.903 and MSE = 1.035; The QSPRPLS: R2train = 0.929, R2CV = 0.938 and MSE = 1.115; The QSPRPCR: R2train = 0.934, R2CV = 0.9485 and MSE = 1.147. The neural network model QSPRANN with architecture I(9)-HL(12)-O(1) was presented also with the statistical values: R2train = 0.9723, and R2CV = 0.9731. The QSPR models also were evaluated externally and got good performance results with those from the experimental literature.

scholarly journals Comparison of partial least squares and artificial neural network chemometric techniques in determination of sulfamethoxazole and trimethoprim in pharmaceutical suspension by ATR–FTIR spectrometry

2011 ◽  
Vol 26 (2) ◽  
pp. 105-114 ◽  
Author(s):  
M. Khanmohammadi ◽  
N. Dallali ◽  
A. Bagheri Garmarudi ◽  
M. Zarnegar ◽  
K. Ghasemi
Keyword(s):  
Neural Network ◽  
Artificial Neural Network ◽  
Partial Least Square ◽  
Least Square ◽  
Statistical Parameters ◽  
Modified Method ◽  
Ftir Spectrometry ◽  
Artificial Neural ◽  
Artificial Neural Network Ann

Partial Least Square (PLS) and Artificial Neural Network (ANN) techniques were compared during development of an analytical method for quantitative determination of sulfamethoxazole (SMX) and trimethoprim (TMP) in Co-Trimoxazole®suspension. The procedure was based on Attenuated Total Reflectance Fourier Transform Infrared (ATR–FTIR) spectrometry. The 800–2500 cm−1spectral region was selected for quantitative analysis.R2and relative error of prediction (REP) in PLS technique were (0.989, 2.128) and (0.986, 1.381) for SMX and TMP, respectively. These statistical parameters were improved using the ANN models considering the complexity of the sample and the speediness and simplicity of the method.R2and RMSEC in modified method were (0.997, 1.064) and (0.997, 0.634) for SMX and TMP, respectively.

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