tecator
(Package: caret) :
Fat, Water and Protein Content of Meat Samples
"These data are recorded on a Tecator Infratec Food and Feed Analyzer working in the wavelength range 850 - 1050 nm by the Near Infrared Transmission (NIT) principle. Each sample contains finely chopped pure meat with different moisture, fat and protein contents.
oil
(Package: caret) :
Fatty acid composition of commercial oils
Fatty acid concentrations of commercial oils were measured using gas chromatography. The data is used to predict the type of oil. Note that only the known oils are in the data set. Also, the authors state that there are 95 samples of known oils. However, we count 96 in Table 1 (pgs. 33-35).
This data frame contains house and sale price data for 932 homes in Sacramento CA. The original data were obtained from the website for the SpatialKey software. From their website: "The Sacramento real estate transactions file is a list of 985 real estate transactions in the Sacramento area reported over a five-day period, as reported by the Sacramento Bee." Google was used to fill in missing/incorrect data.
Mente and Lombardo (2005) develop models to predict the log of the ratio of the concentration of a compound in the brain and the concentration in blood. For each compound, they computed three sets of molecular descriptors: MOE 2D, rule-of-five and Charge Polar Surface Area (CPSA). In all, 134 descriptors were calculated. Included in this package are 208 non-proprietary literature compounds. The vector logBBB contains the concentration ratio and the data fame bbbDescr contains the descriptor values.
mdrr
(Package: caret) :
Multidrug Resistance Reversal (MDRR) Agent Data
Svetnik et al. (2003) describe these data: "Bakken and Jurs studied a set of compounds originally discussed by Klopman et al., who were interested in multidrug resistance reversal (MDRR) agents. The original response variable is a ratio measuring the ability of a compound to reverse a leukemia cell's resistance to adriamycin. However, the problem was treated as a classification problem, and compounds with the ratio >4.2 were considered active, and those with the ratio <= 2.0 were considered inactive. Compounds with the ratio between these two cutoffs were called moderate and removed from the data for twoclass classification, leaving a set of 528 compounds (298 actives and 230 inactives). (Various other arrangements of these data were examined by Bakken and Jurs, but we will focus on this particular one.) We did not have access to the original descriptors, but we generated a set of 342 descriptors of three different types that should be similar to the original descriptors, using the DRAGON software."
Hill, LaPan, Li and Haney (2007) develop models to predict which cells in a high content screen were well segmented. The data consists of 119 imaging measurements on 2019. The original analysis used 1009 for training and 1010 as a test set (see the column called Case).
dhfr
(Package: caret) :
Dihydrofolate Reductase Inhibitors Data
Sutherland and Weaver (2004) discuss QSAR models for dihydrofolate reductase (DHFR) inhibition. This data set contains values for 325 compounds. For each compound, 228 molecular descriptors have been calculated. Additionally, each samples is designated as "active" or "inactive".
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