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biocharkit - Biochar Characterisation and Adsorption Data Analysis

A toolkit for analysing biochar characterisation and batch adsorption experiments. Provides functions to parse structured sample identifiers encoding pyrolysis conditions, read raw FTIR and XRD instrument output, compute adsorption capacity and removal efficiency, fit adsorption isotherms following Langmuir (1918) <doi:10.1021/ja02242a004> and Sips (1948) <doi:10.1063/1.1746922> among other models, fit adsorption kinetics following Ho and McKay (1999) <doi:10.1016/S0032-9592(98)00112-5> and Chien and Clayton (1980) <doi:10.2136/sssaj1980.03615995004400020013x> among other models, fit batches of samples at once, compute van't Hoff thermodynamic parameters, baseline-correct and pick peaks in FTIR spectra, deconvolve XRD patterns into a crystallinity index, compute BET surface area following Brunauer, Emmett, and Teller (1938) <doi:10.1021/ja01269a023>, compute proximate and ultimate analysis summaries including directly from a thermogravimetric analysis (TGA) curve, compute a smoothed derivative thermogravimetric (DTG) curve and pick its decomposition peaks, fit non-isothermal decomposition kinetics from multi-heating-rate TGA data following Kissinger (1957) <doi:10.1021/ac60131a045>, build correlation matrices with p-values, and produce publication-style base-graphics figures including 600 dpi TIFF export. Built on base R ('stats', 'graphics', 'grDevices') so it has no dependency on packages that require external CRAN network access to install.

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2.48 score 1 dependents 239 downloads

apsimeval - Evaluation, Visualisation and Sensitivity Analysis of 'APSIM' Classic Output

Reads Agricultural Production Systems sIMulator ('APSIM') Classic 7.x '.out' files, pairs simulated series with sparse observed measurements, and computes the goodness-of-fit statistics used in crop-model calibration and validation, including the decomposition of root mean squared error into systematic and unsystematic components. Produces publication grade figures with 'ggplot2': one-to-one scatter plots, residual and Taylor diagrams, probability of exceedance curves, multi-variable timelines with a secondary axis, and distribution plots, assembled into multi-panel figures at journal column widths in colour, greyscale or line art. Treatment structure encoded in simulation names is parsed into factor columns, and the sensitivity of an output to those factors is quantified by variance decomposition, one-at-a-time analysis or range screening. A built-in 'shiny' interface watches the output directory and refreshes incrementally as 'APSIM' regenerates its files.

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2.00 score 554 downloads

biocharkitgui - 'Shiny' GUI for the 'biocharkit' Biochar Analysis Toolkit

A point-and-click 'Shiny' interface to the 'biocharkit' package. Lets a user upload Excel workbooks of biochar characterisation and batch adsorption data, map spreadsheet columns to the required variables via dropdown menus, and run sample-ID parsing, adsorption capacity and removal efficiency calculations, isotherm fitting (Langmuir, Freundlich, Temkin, Dubinin-Radushkevich, Sips), kinetics fitting (pseudo-first/ second-order, Elovich, intraparticle diffusion), van't Hoff thermodynamics, batch fitting across many samples at once, FTIR baseline correction, automatic peak picking and functional-group analysis, XRD peak deconvolution and crystallinity index, BET surface area, TGA analysis (DTG curve with auto-detected decomposition peaks, moisture/volatile-matter/ash/fixed-carbon straight off a curve for a single sample or in batch across many, and Kissinger non-isothermal kinetics from multi-heating-rate data), proximate/ultimate analysis, and correlation matrices, without writing any R code. Results and 600 dpi TIFF figures can be downloaded directly from the browser, along with a combined analysis report.

Last updated

1.30 score 316 downloads