Source Code for the manuscript "Characterizing Variability and Uncertainty for Parameter Subset Selection in PBPK Models" -- This R code generates the results presented in this manuscript; the zip folder contains PBPK model files (for chloroform and DCM) and corresponding scripts to compile the models, generate human equivalent doses, and run sensitivity analysis.

Proposing relevant catalyst descriptors that can relate the information on a catalyst’s composition to its actual performance is an ongoing area in catalyst informatics, as it is a necessary step to improve our understanding on the target reactions. Herein, a small descriptor-engineered data set containing 3289 descriptor variables and the performance of 200 catalysts for the oxidative coupling of methane (OCM) is analyzed, and a descriptor search algorithm based on the workflow of the Basin-hopping optimization methodology is proposed to select the descriptors that better fit a predictive model. The algorithm, which can be considered wrapper in nature, consists of the successive generation of random-based modifications to the descriptor subset used in a regression model and adopting them depending on their effect on the model’s score. The results are presented after being tested on linear and Support Vector Regression models with average cross-validation r2 scores of 0.8268 and 0.6875, respectively.

The zip-file contains the data and code accompanying the paper 'Effects of nutrient enrichment on freshwater macrophyte and invertebrate abundance: A meta-analysis'. Together, these files should allow for the replication of the results.

The 'raw_data' folder contains the 'MA_database.csv' file, which contains the extracted data from all primary studies that are used in the analysis. Furthermore, this folder contains the file 'MA_database_description.txt', which gives a description of each data column in the database.

The 'derived_data' folder contains the files that are produced by the R-scripts in this study and used for data analysis. The 'MA_database_processed.csv' and 'MA_database_processed.RData' files contain the converted raw database that is suitable for analysis. The 'DB_IA_subsets.RData' file contains the 'Individual Abundance' (IA) data subsets based on taxonomic group (invertebrates/macrophytes) and inclusion criteria. The 'DB_IA_VCV_matrices.RData' contains for all IA data subsets the variance-covariance (VCV) matrices. The 'DB_AM_subsets.RData' file contains the 'Total Abundance' (TA) and 'Mean Abundance' (MA) data subsets based on taxonomic group (invertebrates/macrophytes) and inclusion criteria.

The 'output_data' folder contains maps with the output data for each data subset (i.e. for each metric, taxonomic group and set of inclusion criteria). For each data subset, the map contains random effects selection results ('Results1_REsel_

The 'scripts' folder contains all R-scripts that we used for this study. The 'PrepareData.R' script takes the database as input and adjusts the file so that it can be used for data analysis. The 'PrepareDataIA.R' and 'PrepareDataAM.R' scripts make subsets of the data and prepare the data for the meta-regression analysis and mixed-effects regression analysis, respectively. The regression analyses are performed in the 'SelectModelsIA.R' and 'SelectModelsAM.R' scripts to calculate the regression model results for the IA metric and MA/TA metrics, respectively. These scripts require the 'RandomAndFixedEffects.R' script, containing the random and fixed effects parameter combinations, as well as the 'Functions.R' script. The 'CreateMap.R' script creates a global map with the location of all studies included in the analysis (figure 1 in the paper). The 'CreateForestPlots.R' script creates plots showing the IA data distribution for both taxonomic groups (figure 2 in the paper). The 'CreateHeatMaps.R' script creates heat maps for all metrics and taxonomic groups (figure 3 in the paper, figures S11.1 and S11.2 in the appendix). The 'CalculateStatistics.R' script calculates the descriptive statistics that are reported throughout the paper, and creates the figures that describe the dataset characteristics (figures S3.1 to S3.5 in the appendix). The 'CreateFunnelPlots.R' script creates the funnel plots for both taxonomic groups (figures S6.1 and S6.2 in the appendix) and performs Egger's tests. The 'CreateControlGraphs.R' script creates graphs showing the dependency of the nutrient response to control concentrations for all metrics and taxonomic groups (figures S10.1 and S10.2 in the appendix).

The 'figures' folder contains all figures that are included in this study.

This is a clean subset of the data that was created by the OpenML R Bot that executed benchmark experiments on binary classification task of the OpenML100 benchmarking suite with six R algorithms: glmnet, rpart, kknn, svm, ranger and xgboost. The hyperparameters of these algorithms were drawn randomly. In total it contains more than 2.6 million benchmark experiments and can be used by other researchers. The subset was created by taking 500000 results of each learner (except of kknn for which only 1140 results are available). The csv-file for each learner is a table that for each benchmark experiment has a row that contains: OpenML-Data ID, hyperparameter values, performance measures (AUC, accuracy, brier score), runtime, scimark (runtime reference of the machine), and some meta features of the dataset.OpenMLRandomBotResults.RData (format for R) contains all data in seperate tables for the results, the hyperparameters, the meta features, the runtime, the scimark results and reference results.

The Dutch CELEX data is derived from R.H. Baayen, R. Piepenbrock & L. Gulikers, The CELEX Lexical Database (CD-ROM), Release 2, Dutch Version 3.1, Linguistic Data Consortium, University of Pennsylvania, Philadelphia, PA, 1995.Apart from orthographic features, the CELEX database comprises representations of the phonological, morphological, syntactic and frequency properties of lemmata. For the Dutch data, frequencies have been disambiguated on the basis of the 42.4m Dutch Instituut voor Nederlandse Lexicologie text corpora.To make for greater compatibility with other operating systems, the databases have not been tailored to fit any particular database management program. Instead, the information is presented in a series of plain ASCII files, which can be queried with tools such as AWK and ICON. Unique identity numbers allow the linking of information from different files.This database can be divided into different subsets:· orthography: with or without diacritics, with or without word division positions, alternative spellings, number of letters/syllables;· phonology: phonetic transcriptions with syllable boundaries or primary and secondary stress markers, consonant-vowel patterns, number of phonemes/syllables, alternative pronunciations, frequency per phonetic syllable within words;· morphology: division into stems and affixes, flat or hierarchical representations, stems and their inflections;· syntax: word class, subcategorisations per word class;· frequency of the entries: disambiguated for homographic lemmata.

We have developed a new method for assigning a drug-like score to reagents. This algorithm uses topological torsion (TT) 2D descriptors to compute the subsimilarity of any given reagent to a substructural element of any compound in the CMC. The utility of this approach is demonstrated by scoring a test set of reagents derived from the “Comprehensive Survey of Combinatorial Library Synthesis:  2000” (J. Comb. Chem.). R-groups were extracted from the most-active compounds found in each of the reviewed libraries, and the distribution of the subsimilarity scores for these monomers were compared to the ACD. This comparison showed a dramatic shift in the distribution of the JCC R-group subset toward higher subsimilarity scores in comparison to the entire ACD database. The ACD was also used to examine the relationship between molecular weight and various subsimilarity scoring algorithms. This analysis was used to derive a subsimilarity score that is less biased by molecular weight.

Remarks on kernels and bandwidth selection for semiparametric density product estimator method. (DOC)

Grades (G1–G3) assigned to a selection of ten breast tumour samples by 732 pathologists, with simulated results and parameter estimates from the Bayesian latent trait model.

The merra2ools dataset has been assembled through the following steps:

The MERRA-2 collections tavg1_2d_flx_Nx (Surface Flux Diagnostics), tavg1_2d_rad_Nx (Radiation Diagnostics), and tavg1_2d_slv_Nx (Single-level atmospheric state variables) downloaded from NASA Goddard Earth Sciences (GES) Data and Information Services Center (DISC) (https://disc.gsfc.nasa.gov/datasets?project=MERRA-2) using GNU Wget network utility (https://disc.gsfc.nasa.gov/data-access). Every of the three collections consist of daily netCDF-4 files with 3-dimensional variables (lon x lat x hour). 
The following variables obtained from the netCDF-4 files and merged into long-term time-series:



Northward (V) and Eastward (U) wind at 10 and 50 meters (V10M, V50M, U10M, U50M, respectively), and 10-meter air temperature (T10M) from the tavg1_2d_slv_Nx collection;
Incident shortwave land (SWGDN) and Surface albedo (ALBEDO) fro...

This index was compiled by Miss Mollie Bentley from various records she has used relating to the police. These include: Almanac listings, Colonial Secretary's Office Records, Police Gazettes, various police department occurrence books and letter books, police journals, government gazettes, estimates, York police records etc.\r \r Entry is by name of policeman. Information given varies but is usually about appointments, promotions, retirements, transfers etc.\r \r The Western Australian Biographical Index (WABI) is a highly used resource at the State Library of Western Australia. A recent generous contribution by the Friends of Battye Library (FOBS) has enabled SLWA to have the original handwritten index cards scanned and later transcribed.\r \r The dataset contains: several csv files with data describing card number, card text and url link to image of the original handwritten card.\r \r The transcription was crowd-sourced and we are aware that there are some data quality issues including:\r \r * Some cards are missing\r * Transcripts are crowdsourced so may contain spelling errors and possibly missing information\r * Some cards are crossed out. Some of these are included in the collection and some are not\r * Some of the cards contain relevant information on the back (usually children of the person mentioned). This info should be on the next consecutive card\r * As the information is an index, collected in the 1970s from print material, it is incomplete. It is also unreferenced.\r It is still a very valuable dataset as it contains a wealth of information about early settlers in Western Australia. It is of particular interest to genealogists and historians.

Data from the IFLS, merged across waves, most outcomes taken from wave 5. Includes birth order, family structure, Big 5 Personality, intelligence tests, and risk lotteries

Table of variables

This table contains variable names, labels, and number of missing values. See the complete codebook for more.

[truncated]

Note

This dataset was automatically described using the codebook R package (version 0.8.2).

The Sloan Digital Sky Survey (SDSS) is a comprehensive survey of the northern sky. This dataset contains a subset of this survey, of 100077 objects classified as galaxies, it includes a CSV file with a collection of information and a set of files for each object, namely JPG image files, FITS and spectra data. This dataset is used to train and explore the astromlp-models collection of deep learning models for galaxies characterisation.

The dataset includes a CSV data file where each row is an object from the SDSS database, and with the following columns (note that some data may not be available for all objects):

objid: unique SDSS object identifier

mjd: MJD of observation

plate: plate identifier

tile: tile identifier

fiberid: fiber identifier

run: run number

rerun: rerun number

camcol: camera column

field: field number

ra: right ascension

dec: declination

class: spectroscopic class (only objetcs with GALAXY are included)

subclass: spectroscopic subclass

modelMag_u: better of DeV/Exp magnitude fit for band u

modelMag_g: better of DeV/Exp magnitude fit for band g

modelMag_r: better of DeV/Exp magnitude fit for band r

modelMag_i: better of DeV/Exp magnitude fit for band i

modelMag_z: better of DeV/Exp magnitude fit for band z

redshift: final redshift from SDSS data z

stellarmass: stellar mass extracted from the eBOSS Firefly catalog

w1mag: WISE W1 "standard" aperture magnitude

w2mag: WISE W2 "standard" aperture magnitude

w3mag: WISE W3 "standard" aperture magnitude

w4mag: WISE W4 "standard" aperture magnitude

gz2c_f: Galaxy Zoo 2 classification from Willett et al 2013

gz2c_s: simplified version of Galaxy Zoo 2 classification (labels set)

Besides the CSV file a set of directories are included in the dataset, in each directory you'll find a list of files named after the objid column from the CSV file, with the corresponding data, the following directories tree is available:

sdss-gs/ ├── data.csv ├── fits ├── img ├── spectra └── ssel

Where, each directory contains:

img: RGB images from the object in JPEG format, 150x150 pixels, generated using the SkyServer DR16 API

fits: FITS data subsets around the object across the u, g, r, i, z bands; cut is done using the ImageCutter library

spectra: full best fit spectra data from SDSS between 4000 and 9000 wavelengths

ssel: best fit spectra data from SDSS for specific selected intervals of wavelengths discussed by Sánchez Almeida 2010

Changelog

v0.0.4 - Increase number of objects to ~100k.

v0.0.3 - Increase number of objects to ~80k.

v0.0.2 - Increase number of objects to ~60k.

v0.0.1 - Initial import.

Estimated relative L2 distances for each of the methods of combining subposterior samples to estimate posterior densities given the full data set. Results are included for the Bayesian logistic regression model with the simulated data set for the marginal densities of the parameter, and the Bayesian Gamma model with the real airlines data set for the marginal densities of the parameter.Estimated relative L2 distances.

The “original Atlas with UMD Plausible” and “original Atlas with UMD reliable” assembly results obtained by substituting Phrap for PhrapUMD with UMD plausible and reliable overlaps respectively. The best assembly (the bottom line) uses PhrapUMD and UMD reliable overlaps utilizing the 2-pass approach described in the “Methods” section. It has almost 3% more sequence matching finished sequence than original Atlas with Phrap at less than 1/4 the original base error rate.

1859 York district Census. Entry is by name of person, Place of occupation, age, religion, occupation, literacy, arrival ship and date. Details of marriage, wife and children and employer are given.\r \r The Western Australian Biographical Index (WABI) is a highly used resource at the State Library of Western Australia. A recent generous contribution by the Friends of Battye Library (FOBS) has enabled SLWA to have the original handwritten index cards scanned and later transcribed.\r \r The dataset contains: several csv files with data describing card number, card text and url link to image of the original handwritten card. The transcription was crowd-sourced and we are aware that there are some data quality issues including:\r \r * Some cards are missing\r * Transcripts are crowdsourced so may contain spelling errors and possibly missing information\r * Some cards are crossed out. Some of these are included in the collection and some are not\r * Some of the cards contain relevant information on the back (usually children of the person mentioned). This info should be on the next consecutive card\r * As the information is an index, collected in the 1970s from print material, it is incomplete. It is also unreferenced.\r It is still a very valuable dataset as it contains a wealth of information about early settlers in Western Australia. It is of particular interest to genealogists and historians

Baseline proportions are italicized if significantly greater than among uninfected controls and bolded if significantly lower by Mann Whitney U tests. Comparisons were made between week 12 and baseline (0–12), week 24 and baseline (0–24), and week 48 and baseline (0–48) using both Wilcoxon signed rank test and the generalized estimating equation. Significant increases (p

Running timings for regression modeling for σ = 1 via glmnet package in R (unit: minute).

Details of the 10 additional datasets (the top five datasets are on species-habitat interactions; the second five datasets are wider biological datasets).

Multiple linear regression model predicting lateral jump distance; derived with trial subset variables.

A subset of the pair data in the example dataset: The stratifying variables region, soil, dominant tree species (sp) are accompanied by observed change in dynamic variables vol and age, where index ‘0’ refers to the first and ‘1’ to the second measurement of the sample plot.