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computing and statistics Q3- using R studio 3. A data set containing values for attributes (molecular descriptors) of 546 chemi- cals used to predict quantitative
computing and statistics Q3- using R studio
3. A data set containing values for attributes (molecular descriptors) of 546 chemi- cals used to predict quantitative acute aquatic toxicity towards Daphnia Magna is included' as Daphnia.csv. This dataset contains the LC50 (the concentration that causes death in 50%) of test D. magna over a test duration of 48 hours, which was used as the response variable and 8 possible explanatory variables. The attributes are listed as below: 8 molecular descriptors (explanatory variables) and 1 quantitative experimental response are listed in columns 1 to 9: TPSA(Tot) SAacc H-050 MLOGP RDCHI . GATSIP . nN C-040 quantitative response, LC50 [-LOG(mol/L)] (a) Produce appropriate plots and output to produce some qualitative and visual summary of the dataset, demonstrating the relationship between the ex- planatory variables and the response. You should include: appropriate graphs labelled correctly; summary output and statistics; brief comments on how this output shows how the molecular descrip- tors relate to the response variable. [6 marks) (b) Using all the methods you have met in the course for regression, find a suit- able model to predict the LC50 using the other variables. You should include: appropriate method(s) for selecting the best multiple regression model; appropriate checks and plots to show that the regression model fits the data correctly, and how you deal with any violations of the model as- sumptions; comments on how you identify and deal with any unusual observations. [13 marks) (c) Write a short report to interpret your model for a non-specialist, indicating how the molecular descriptors are related to the LC50. [4 marks) Step by Step Solution
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