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biocharkit 0.3.0

• New TGA module:
  • read_tga_txt(): defensive plain-text reader for raw TGA exports (temperature, time, weight columns), following the same readLines()/strsplit() approach as read_ftir_txt()/read_xrd_txt().
  • tga_normalize(): rescale a raw mass column (e.g. mg) to percent of initial mass.
  • tga_dtg(): smoothed derivative thermogravimetric (DTG) curve via stats::smooth.spline(), rather than a raw finite difference of noisy instrument data.
  • find_dtg_peaks(): automatic local-maxima peak picking on a DTG curve with a prominence filter, mirroring find_ftir_peaks().
  • tga_decomposition_reference() / assign_dtg_peaks(): reference table of typical lignocellulosic decomposition temperature ranges (moisture, hemicellulose, cellulose, lignin) and a matcher for observed DTG peaks, mirroring ftir_band_reference() / assign_ftir_peaks().
  • tga_stages(): reads moisture/volatile-matter/ash percentages directly off a TGA curve at three temperature breakpoints and hands them to the existing proximate_analysis() for fixed-carbon-by- difference, so a TGA-derived proximate analysis gets the same 100%-sum check as a gravimetric one.
  • tga_stages_batch(): tga_stages() applied per sample ID across a long-format multi-sample data frame, mirroring fit_isotherm_batch() / fit_kinetics_batch().
  • tga_kinetics_kissinger(): non-isothermal single-step kinetics (activation energy and pre-exponential factor) from DTG peak temperatures at several heating rates, following Kissinger (1957) doi:10.1021/ac60131a045. Returns a plain lm-backed fit object, so fit_confint() works on it directly like any other fit in this package.
  • plot_tga(): base-graphics dual-axis TG/DTG plot, usable with the existing save_tiff() for 600 dpi export.

biocharkit 0.2.0

• New isotherm models: fit_temkin(), fit_dr() (Dubinin-Radushkevich, with mean free energy E), fit_sips().
• New kinetics models: fit_elovich(), fit_intraparticle() (Weber-Morris).
• Thermodynamics: fit_vant_hoff() computes deltaH, deltaS, and deltaG from equilibrium distribution coefficients across temperatures.
• fit_confint(): confidence intervals for any isotherm/kinetics/van’t Hoff fit from this package, with an automatic fallback to a Wald interval if profiling fails.
• Batch fitting: fit_isotherm_batch() and fit_kinetics_batch() fit a model separately per group (e.g. per sample ID), skipping groups that fail to converge with a warning instead of aborting the whole batch.
• FTIR: baseline_correct() (linear or rolling-minimum baseline) and find_ftir_peaks() (automatic local-maxima peak picking with a prominence filter).
• XRD: xrd_deconvolve(), a simplified simultaneous multi-Gaussian peak fit that also returns a crystallinity index.
• bet_surface_area(): multi-point BET surface area from gas adsorption data.
• Proximate/ultimate analysis: pct_mass_change(), proximate_analysis() (fixed carbon by difference), ultimate_ratios() (H/C, O/C, N/C atomic ratios for Van Krevelen analysis).
• New vignette, vignette("biocharkit-intro"), walking through a full synthetic-data analysis using every function in the package.
• Bugfix: find_ftir_peaks() incorrectly rejected a local maximum that fell exactly between two grid points (a common case when a peak center doesn’t align with the sampling interval), due to requiring a strictly unique maximum within the search window. Tied/plateau maxima are now correctly collapsed to a single peak at their midpoint.

biocharkit 0.1.0

• Initial release.
• Sample ID parsing: parse_sbc_id().
• Data import: read_ftir_txt(), read_xrd_txt().
• Adsorption: qe_batch(), removal_efficiency().
• Isotherms: fit_langmuir(), fit_freundlich() (nonlinear with linearised fallback).
• Kinetics: fit_pfo(), fit_pso().
• FTIR: ftir_band_reference(), assign_ftir_peaks(), functional_group_density().
• XRD: xrd_crystallinity_index().
• Statistics: correlation_matrix().
• Plotting: plot_isotherm(), plot_kinetics(), plot_ftir_spectrum(), save_tiff().
• Synthetic example dataset sbc_example for demonstration and testing.

These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.
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