Study on QSAR of Taxol and its Derivatives Based on Stepwise Multivariate Linear Regression Analysis

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.

Statistical analysis of nitrogen use efficiency in Northeast China using multiple linear regression and Random Forest

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.

Estimating the Texture of Purple Soils Using Vis-NIR Spectroscopy and Optimized Conversion Models

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 (R2) 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.

A model supported by GIS for locating and quantifying PM_(2.5) emission originated from residential wood burning

A research method was presented for spatially quantifying and allocating the potential activity of a fine particle matter emission （ PM2.5 ）, which originated from residential wood burning （RWB） in this study. Demographic, hypsographic, climatic and topographic data were compiled and processed within a geographic information system（GIS）, and as independent variables put into a linear regression model for describing spatial distribution of the potential activity of residential wood burning as primary heating source. In order to improve the estimation, the classifications of urban, suburban and rural were redefined to meet the specifications of this application. Also, several definitions of forest accessibility were tested for estimation. The results suggested that the potential activity of RWB was mostly determined by elevation of a location, forest accessibility, urban/non-urban position, climatic conditions and several demographic variables. The linear regression model could explain approximately 86% of the variation of surveyed potential activity of RWB. The analysis results were validated by employing survey data collected mainly from a WebGIS based phone interview over the study area in central California. Based on lots free public GIS data, the model provided an easy and ideal tool for geographic researchers, environmental planners and administrators to understand where and how much PM2.5 emission from RWB was contributed to air quality. With this knowledge they could identify regions of concern, and better plan mitigation strategies to improve air quality. Furthermore, it allows for future adjustment on some parameters as the spatial analysis method is implemented in the different regions or various eco-social models.

Prediction and setup of phytoplankton statistical model of Qiandaohu Lake

This research considers the mathematical relationship between concentration of Chla and seven environmental factors, i.e. Lake water temperature (T), Secci-depth (SD), pH, DO, CODMn, Total Nitrogen (TN), Total Phosphorus (TP). Stepwise linear regression of 1997 to 1999 monitoring data at each sampling point of Qiandaohu Lake yielded the multivariate regression models presented in this paper. The concentration of Chla as simulation for the year 2000 by the regression model was similar to the observed value. The suggested mathematical relationship could be used to predict changes in the lakewater environment at any point in time. The results showed that SD, TP and pH were the most significant factors affecting Chla concentration.

Theoretical and Empirical Analysis on Influence Factors of Modern Agricultural Equipment Level in the Processof Agricultural Sustainable Development

To promote modem agricultural equipment level is one characteristic of constructing and developing modem agriculture in China. This paper makes up stepwise linear regression analysis model of influence factors of modem agricultural equipment level, and chooses rural labor, per capita income of rural residents, rural investment, proportion of people at secondary education level and at higher level in per hundred rural labor force and arable land area as independent variables, and total power of machine as induced variable. The major results show that the relativity of modem ag- ricultural equipment level, rural investment and education level of peasants is remarkable, and they are the major influence factors of modem agricultural equipment level. Raising investment level of rural infrastructure construction as well as and research and devel- opment and promotion of advanced and applicable modem agricultural equipment, improving quality and education level of peasants can accelerate the development of China＇s modern agricultural equipment effectively in the process of agricultural sustainable development.

Critical Thinking and Its Relevant Factors among Undergraduates

To explore the present status of Critical thinking and its relevant factors among undergraduates.A stratified random sampling was used to select 1013 undergraduates from 7 full-time colleges in Guangdong province.They were investigated with California Critical Thinking Disposition Inventory-Chinese Version(CTDI-CV)and a Self-Compiled Personal General Information Questionnaire.(1)The total score of CTDI-CV was(254.16±38.80).The undergraduates in the four levels of critical thinking of comprehensive strong,relatively strong,contradictory scope and serious opposition accounted for 1.78%,5.31%,87.4%and 5.51%of this group,respectively.(2)Multiple stepwise linear regression showed that the total score of CTDI-CV was positively correlated with the following 10 factors such as grade,family economic status,part-time experience,the teaching method used most commonly,like reading logic books,like reading reviews or essays,father’s warmth,mother’s warmth,openness and responsibility(β=.142 to.701,all P<.05).The following 5 factors such as father’s negation,father’s overprotection,mother’s negation,mother’s overprotection and neuroticism were negatively correlated with the total score of CTDI-CV(β=-.381 to-.616,all P<0.05).The overall level of critical thinking among undergraduates is relatively low.College Students’critical thinking may be related to many factors such as family rearing,school education and personal characteristics.

Estimating purple-soil moisture content using Vis-NIR spectroscopy

Soil moisture is essential for plant growth in terrestrial ecosystems.This study investigated the visible-near infrared(Vis-NIR)spectra of three subgroups of purple soils(calcareous,neutral,and acidic)from western Chongqing,China,containing different water contents.The relationship between soil moisture and spectral reflectivity(R)was analyzed using four spectral transformations,and estimation models were established for estimating the soil moisture content(SMC)of purple soil based on stepwise multiple linear regression(SMLR)and partial least squares regression(PLSR).We found that soil spectra were similar for different moisture contents,with reflectivity decreasing with increasing moisture content and following the order neutral>calcareous>acidic purple soil(at constant moisture content).Three of the four spectral transformations can highlight spectral sensitivity to SMC and significantly improve the correlation between the reflectance spectra and SMC.SMLR and PLSRmethods provide similar prediction accuracy.The PLSR-based model using a first-order reflectivity differential(R?)is more effective for estimating the SMC,and gave coefficient of determination(v2),root mean square errors of validation(RMSEV),and ratio of performance to inter-quartile distance(RPIQ)values of 0.946,1.347,and 6.328,respectively,for the calcareous purple soil,and 0.944,1.818,and 6.569,respectively,for the acidic purple soil.For neutral purple soil,the best prediction was obtained using the SMLR method with R?transformation,yieldingv2,RMSEV and RPIQ values of 0.973,0.888 and 8.791,respectively.In general,PLSR is more suitable than SMLR for estimating the SMC of purple soil.

Pedotransfer functions for predicting bulk density of coastal soils in East China

Soil bulk density(BD) is an important physical property and an essential factor for weight-to-volume conversion. However, BD is often missing from soil databases because its direct measurement is labor-intensive, time-consuming, and sometimes impractical, particularly on a large scale. Therefore, pedotransfer functions(PTFs) have been developed over several decades to predict BD. Here, six previously revised PTFs(including five basic functions and stepwise multiple linear regression(SMLR)) and two new PTFs, partial least squares regression(PLSR) and support vector machine regression(SVMR), were used to develop BD-predicting PTFs for coastal soils in East China. Predictor variables included soil organic carbon(SOC) and particle size distribution(PSD). To compare the robustness and reliability of the PTFs used, the calibration and prediction processes were performed 1 000 times using the calibration and validation sets divided by a random sampling algorithm. The results showed that SOC was the most important predictor, and the revised PTFs performed reasonably although only SOC was included. The PSD data were useful for a better prediction of BD, and sand and clay fractions were the second and third most important properties for predicting BD. Compared to the other PTFs, the PLSR was shown to be slightly better for the study area(the average adjusted coefficient of determination for prediction was 0.581). These results suggest that PLSR with SOC and PSD data can be used to fill in the missing BD data in coastal soil databases and provide important information to estimate coastal carbon storage, which will further improve our understanding of sea-land interactions under the conditions of ongoing global warming.

Estimation of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitative structure-property relationship

In this paper the photolysis half-lives of the model dyes in water solutions and under ultraviolet （UV） radiation were determined by using a continuous-flow spectrophotometric method. A quantitative structure- property relationship （QSPR） study was carried out using 21 descriptors based on different chemometric tools including stepwise multiple linear regression （MLR） and partial least squares （PLS） for the prediction of the photolysis half-life （t1/2） of dyes. For the selection of test set compounds, a K-means clustering technique was used to classify the entire data set, so that all clusters were properly represented in both training and test sets. The QSPR results obtained with these models show that in MLR-derived model, photolysis half-lives of dyes depended strongly on energy of the highest occupied molecular orbital （EHoMO）, largest electron density of an atom in the molecule （ED^＋） and lipophilicity （logP）. While in the model derived from PLS, besides aforementioned EHOMO and ED^＋ descriptors, the molecular surface area （Sm）, molecular weight （M-W）, electronegativity （X）, energy of the second highest occupied molecular orbital （EHoMO- 1） and dipole moment （μ） had dominant effects on logt1/2 values of dyes. These were applicable for all classes of studied dyes （including monoazo, disazo, oxazine, sulfo- nephthaleins and derivatives of fluorescein）. The results were also assessed for their consistency with findings from other similar studies.

Quantitative structure–biodegradability relationships for biokinetic parameter of polycyclic aromatic hydrocarbons

Prediction of the biodegradability of organic pollutants is an ecologically desirable and economically feasible tool for estimating the environmental fate of chemicals. In this paper,stepwise multiple linear regression analysis method was applied to establish quantitative structure biodegradability relationship（QSBR） between the chemical structure and a novel biodegradation activity index（qmax） of 20 polycyclic aromatic hydrocarbons（PAHs）. The frequency B3LYP/6-311＋G（2df,p） calculations showed no imaginary values, implying that all the structures are minima on the potential energy surface. After eliminating the parameters which had low related coefficient with qmax, the major descriptors influencing the biodegradation activity were screened to be Freq, D, MR, EHOMOand To IE. The evaluation of the developed QSBR mode, using a leave-one-out cross-validation procedure, showed that the relationships are significant and the model had good robustness and predictive ability. The results would be helpful for understanding the mechanisms governing biodegradation at the molecular level.