Methylalkanes retention index dataset from Liang et, al.
Usage
data("alkanes")Format
A list with 2 components:
x - data frame with 207 rows (samples) and 21 columns (predictors)
y - numeric vector of length 207 (response)
Details
This dataset contains 207 methylalkanes' chromatographic retention index (y) which have been modeled by 21 molecular descriptors (x).
Molecular descriptor types:
Chi path, cluster and path/cluster indices
Kappa shape indices
E-state indices
Molecular electricity distance vector index
References
Yi-Zeng Liang, Da-Lin Yuan, Qing-Song Xu, and Olav Martin Kvalheim. "Modeling based on subspace orthogonal projections for QSAR and QSPR research." Journal of Chemometrics 22, no. 1 (2008): 23--35.
Examples
data("alkanes")
str(alkanes)
#> List of 2
#> $ x:'data.frame': 207 obs. of 21 variables:
#> ..$ Chi.P.0 : num [1:207] -15.9 -15.9 -14.5 -14.5 -13.1 ...
#> ..$ Chi.P.1 : num [1:207] -11.03 -10.99 -10.03 -9.99 -9.03 ...
#> ..$ Chi.P.2 : num [1:207] -8 -8.23 -7.29 -7.52 -6.58 ...
#> ..$ Chi.P.3 : num [1:207] -5.95 -5.58 -5.45 -5.08 -4.95 ...
#> ..$ Chi.P.4 : num [1:207] 0.01439 -0.02343 0.00314 -0.03138 -0.0056 ...
#> ..$ Chi.P.5 : num [1:207] -4.1 -4.13 -3.74 -3.78 -3.39 ...
#> ..$ Chi.C.3 : num [1:207] -2.81 -2.84 -2.56 -2.59 -2.31 ...
#> ..$ Chi.PC.4: num [1:207] -0.605 -0.401 -0.605 -0.401 -0.605 ...
#> ..$ Kappa.1 : num [1:207] -3.16 -3.14 -3.13 -3.1 -3.11 ...
#> ..$ Kappa.2 : num [1:207] -29.4 -29.5 -26.4 -26.5 -23.5 ...
#> ..$ Kappa.3 : num [1:207] -1.17 -1.12 -1.18 -1.12 -1.18 ...
#> ..$ Kappa.4 : num [1:207] -22.2 -22.2 -20.2 -20.2 -18.2 ...
#> ..$ Estate.1: num [1:207] -20.1 -20.1 -18.1 -18.1 -16.1 ...
#> ..$ Estate.2: num [1:207] -18.2 -20.4 -16.2 -18.4 -14.3 ...
#> ..$ Estate.3: num [1:207] -2.51 -2.51 -2.4 -2.4 -2.26 ...
#> ..$ MEDV.11 : num [1:207] 1.263 0.1115 1.1942 0.0126 1.1586 ...
#> ..$ MEDV.12 : num [1:207] -11.61 -9.01 -11.1 -8.4 -10.77 ...
#> ..$ MEDV.13 : num [1:207] -2.109 -0.291 -2.115 -0.292 -2.122 ...
#> ..$ MEDV.22 : num [1:207] -61.9 -64 -55.5 -57.6 -48.8 ...
#> ..$ MEDV.23 : num [1:207] -1.478 -0.71 -1.499 -0.703 -1.512 ...
#> ..$ MEDV.33 : num [1:207] -0.000609 -0.000609 -0.000609 -0.000609 -0.000609 ...
#> $ y: num [1:207] -2125 -2118 -1925 -1919 -1725 ...