Abstract Using the method of stepwise multivariate linear regression (SMLR), the quantitative structure activity relationships (QSAR) of two isomeric series of taxol and its derivatives have been studied. It was foun...Abstract Using the method of stepwise multivariate linear regression (SMLR), the quantitative structure activity relationships (QSAR) of two isomeric series of taxol and its derivatives have been studied. It was found that the molar refractivity of the C3′substituent of the C13 side chain has significant correlation with its activity. We deduce that structural changes in the C3′substituents may be critical to the anticancer function. It would be useful to the design and synthesis of taxol like compounds with improved activities.展开更多
Understanding the spatial-temporal dynamics of crop nitrogen(N)use efficiency(NUE)and the relationship with explanatory environmental variables can support land-use management and policymaking.Nevertheless,the applica...Understanding the spatial-temporal dynamics of crop nitrogen(N)use efficiency(NUE)and the relationship with explanatory environmental variables can support land-use management and policymaking.Nevertheless,the application of statistical models for evaluating the explanatory variables of space-time variation in crop NUE is still under-researched.In this study,stepwise multiple linear regression(SMLR)and Random Forest(RF)were used to evaluate the spatial and temporal variation of NUE indicators(i.e.,partial factor productivity of N(PFPN);partial nutrient balance of N(PNBN))at county scale in Northeast China(Heilongjiang,Liaoning and Jilin provinces)from 1990 to 2015.Explanatory variables included agricultural management practices,topography,climate,economy,soil and crop types.Results revealed that the PFPN was higher in the northern parts and lower in the center of the Northeast China and PNBN increased from southern to northern parts during the 1990–2015 period.The NUE indicators decreased with time in most counties during the study period.The model efficiency coefficients of the SMLR and RF models were 0.44 and 0.84 for PFPN,and 0.67 and 0.89 for PNBN,respectively.The RF model had higher relative importance of soil and climatic covariates and lower relative importance of crop covariates compared to the SMLR model.The planting area index of vegetables and beans,soil clay content,saturated water content,enhanced vegetation index in November&December,soil bulk density,and annual minimum temperature were the main explanatory variables for both NUE indicators.This is the first study to show the quantitative relative importance of explanatory variables for NUE at a county level in Northeast China using RF and SMLR.This novel study gives reference measurements to improve crop NUE which is one of the most effective means of managing N for sustainable development,ensuring food security,alleviating environmental degradation and increasing farmer’s profitability.展开更多
Soil texture is an indicator of soil physical structure which delivers many ecological functions of soils such as thermal regime, plant growth, and soil quality. However, traditional methods for soil texture measureme...Soil texture is an indicator of soil physical structure which delivers many ecological functions of soils such as thermal regime, plant growth, and soil quality. However, traditional methods for soil texture measurement are time-consuming and labor-intensive. This study attempts to explore an indirect method for rapid estimating the texture of three subgroups of purple soils (i.e. calcareous, neutral, and acidic). 190 topsoil (0 - 10 cm) samples were collected from sloping croplands in Tongnan and Beibei Districts of Chongqing Municipality in China. Vis-NIR spectrum was measured and processed, and stepwise multiple linear regression (SMLR), partial least squares regression (PLSR), and back propagation neural network (BPNN) models were constructed to inform the soil texture. The clay fractions ranged from 4.40% to 27.12% while sand fractions ranged from 0.34% to 36.57%, hereby soil samples encompass three textural classes (i.e. silt, silt loam, and silty clay loam). For the original spectrum, the texture of calcareous and neutral purple soils was not significantly correlated with spectral reflectance and linear models (SMLR and PLSR) exhibited low prediction accuracy. The correlation coefficients and the goodness-of-fits between soil texture and the transformed spectra of all soil groups increased by continuum-removal (CR), first-order differential (R'), and second-order differential (R") transformations. Among them, the R" had the best performance in terms of improving the correlation coefficients and the goodness-of-fits. For the calcareous purple soil, the SMLR exceeds PLSR and BPNN with a higher coefficient of determination (R<sup>2</sup>) and the ratio of performance to inter-quartile distance (RPIQ) values and lower root mean square error of validation (RMSEV), but for the neutral and acidic purple soils, the PLSR model has a better prediction accuracy. In summary, the linear methods (SMLR and PLSR) are more reliable in estimating the texture of the three purple soil groups when using Vis-NIR spectroscopy inversion.展开更多
文摘Abstract Using the method of stepwise multivariate linear regression (SMLR), the quantitative structure activity relationships (QSAR) of two isomeric series of taxol and its derivatives have been studied. It was found that the molar refractivity of the C3′substituent of the C13 side chain has significant correlation with its activity. We deduce that structural changes in the C3′substituents may be critical to the anticancer function. It would be useful to the design and synthesis of taxol like compounds with improved activities.
基金the China Scholarship Council(CSC)(201903250115)the National Natural Science Foundation of China(31972515)the China Agriculture Research System of MOF and MARA(CARS-09-P31).
文摘Understanding the spatial-temporal dynamics of crop nitrogen(N)use efficiency(NUE)and the relationship with explanatory environmental variables can support land-use management and policymaking.Nevertheless,the application of statistical models for evaluating the explanatory variables of space-time variation in crop NUE is still under-researched.In this study,stepwise multiple linear regression(SMLR)and Random Forest(RF)were used to evaluate the spatial and temporal variation of NUE indicators(i.e.,partial factor productivity of N(PFPN);partial nutrient balance of N(PNBN))at county scale in Northeast China(Heilongjiang,Liaoning and Jilin provinces)from 1990 to 2015.Explanatory variables included agricultural management practices,topography,climate,economy,soil and crop types.Results revealed that the PFPN was higher in the northern parts and lower in the center of the Northeast China and PNBN increased from southern to northern parts during the 1990–2015 period.The NUE indicators decreased with time in most counties during the study period.The model efficiency coefficients of the SMLR and RF models were 0.44 and 0.84 for PFPN,and 0.67 and 0.89 for PNBN,respectively.The RF model had higher relative importance of soil and climatic covariates and lower relative importance of crop covariates compared to the SMLR model.The planting area index of vegetables and beans,soil clay content,saturated water content,enhanced vegetation index in November&December,soil bulk density,and annual minimum temperature were the main explanatory variables for both NUE indicators.This is the first study to show the quantitative relative importance of explanatory variables for NUE at a county level in Northeast China using RF and SMLR.This novel study gives reference measurements to improve crop NUE which is one of the most effective means of managing N for sustainable development,ensuring food security,alleviating environmental degradation and increasing farmer’s profitability.
文摘Soil texture is an indicator of soil physical structure which delivers many ecological functions of soils such as thermal regime, plant growth, and soil quality. However, traditional methods for soil texture measurement are time-consuming and labor-intensive. This study attempts to explore an indirect method for rapid estimating the texture of three subgroups of purple soils (i.e. calcareous, neutral, and acidic). 190 topsoil (0 - 10 cm) samples were collected from sloping croplands in Tongnan and Beibei Districts of Chongqing Municipality in China. Vis-NIR spectrum was measured and processed, and stepwise multiple linear regression (SMLR), partial least squares regression (PLSR), and back propagation neural network (BPNN) models were constructed to inform the soil texture. The clay fractions ranged from 4.40% to 27.12% while sand fractions ranged from 0.34% to 36.57%, hereby soil samples encompass three textural classes (i.e. silt, silt loam, and silty clay loam). For the original spectrum, the texture of calcareous and neutral purple soils was not significantly correlated with spectral reflectance and linear models (SMLR and PLSR) exhibited low prediction accuracy. The correlation coefficients and the goodness-of-fits between soil texture and the transformed spectra of all soil groups increased by continuum-removal (CR), first-order differential (R'), and second-order differential (R") transformations. Among them, the R" had the best performance in terms of improving the correlation coefficients and the goodness-of-fits. For the calcareous purple soil, the SMLR exceeds PLSR and BPNN with a higher coefficient of determination (R<sup>2</sup>) and the ratio of performance to inter-quartile distance (RPIQ) values and lower root mean square error of validation (RMSEV), but for the neutral and acidic purple soils, the PLSR model has a better prediction accuracy. In summary, the linear methods (SMLR and PLSR) are more reliable in estimating the texture of the three purple soil groups when using Vis-NIR spectroscopy inversion.