Calculation of stability constant of metal-thiosemicarbazone complexes using MLR, PCR and ANN
| dc.contributor.author | Pham, Van Tat | |
| dc.contributor.author | Nguyen, Minh Quang | |
| dc.contributor.author | Pham, Nu Ngoc Han | |
| dc.contributor.other | Nguyen, Thi Ai Nhung | |
| dc.date.issued | 2019 | |
| dc.description.abstract | Objectives: In this work, the stability constants log β11 of complexes between thiosemicarbazone and metal ions were predicted based on the modeling of Quantitative Structure and Property Relationship (QSPR). Methods: The QSPR models have been developed by using Multiple Linear Regression (MLR), Principal Component Regression (PCR) and Artificial Neural Network (ANN). Findings: The results of QSPR models building have provided very positive results through the statistical values of validation. The QSPR models were cross-validated based on critical statistics. The quality of the QSPR models was exhibited by the statistical standards as the QSPRMLR model: R2 train = 0.9446, R2 adj = 0.939, Q2 LOO = 0.9262, SE = 0.529 and Fstat = 160.817; QSPRPCR model: R2 train = 0.949, R2 adj = 0.942, Q2 CV = 0.928, MSE = 0.292, RMSE = 0.540 and Fstat = 134.617; QSPRANN model with architecture I (7)-HL(10)-O(1): R2 train = 0.986, Q2 CV = 0.984 and R2 test = 0.983. Applications: Obviously, the results from this work could serve for designing new thiosemicarbazone derivatives that are helpful in the fields of analytical chemistry, pharmacy and environment. | |
| dc.format | 10 p. | |
| dc.identifier.issn | 0974-5645 | |
| dc.identifier.uri | https://thuvienso.hoasen.edu.vn/handle/123456789/10928 | |
| dc.language.iso | en | |
| dc.source | Indian Journal of Science and Technology. Volume 12, No. 25 | |
| dc.subject | Artificial neural network | |
| dc.subject | Multivariate linear regression | |
| dc.subject | Principle component regression | |
| dc.subject | QSPR models | |
| dc.title | Calculation of stability constant of metal-thiosemicarbazone complexes using MLR, PCR and ANN | |
| dc.type | Article |
Files
Original bundle
1 - 1 of 1
No Thumbnail Available
- Name:
- Calculation of stability constant of metal-thiosemicarbazone complexes using MLR, PCR and ANN.pdf
- Size:
- 269.73 KB
- Format:
- Adobe Portable Document Format
- Description:
License bundle
1 - 1 of 1
No Thumbnail Available
- Name:
- license.txt
- Size:
- 1.71 KB
- Format:
- Item-specific license agreed upon to submission
- Description: