API Reference

ExtractionCurve(; data, ...)

Experimental extraction curve data and operating conditions for one experiment.

Required keyword arguments

• data::Matrix{Float64}: table with column 1 = extraction times (min) and columns 2:N = cumulative extracted mass for each replicate (g). A Matrix can be read from files with TextTable or ExcelTable.
• porosity::Float64: bed porosity (dimensionless)
• x0::Float64: total extractable yield (mass fraction, kg/kg)
• solid_density::Float64: solid density (g/cm³)
• solvent_density::Float64: solvent density (g/cm³)
• flow_rate::Float64: solvent flow rate (cm³/min)
• bed_height::Float64: bed height (cm)
• bed_diameter::Float64: bed diameter (cm)
• particle_diameter::Float64: particle diameter (cm)
• solid_mass::Float64: mass of solid (g)
• solubility::Float64: solubility (kg/kg)

Optional keyword arguments

• nh::Int: spatial discretization steps (default: 5)
• nt::Int: temporal discretization steps (default: 2500)

Example

data = TextTable("experiment.txt")  # or ExcelTable("experiment.xlsx")
curve = ExtractionCurve(data=data, porosity=0.4, ...)

TextTable(filename; kwargs...)

Read a delimited text file and return a Matrix{Float64}. The expected format is one time column followed by one or more replicate columns:

# t (min)   rep1 (g)   rep2 (g)
0.0         0.000      0.000
5.0         0.110      0.094
10.0        0.257      0.227

Lines starting with # are ignored. Keyword arguments are passed to DelimitedFiles.readdlm.

Example

data = TextTable("experiment.txt")
curve = ExtractionCurve(data=data, temperature=313.15, ...)

ExcelTable(filename; sheet=1, header=true)

Read an Excel .xlsx file and return a Matrix{Float64}. The expected format is one time column followed by one or more replicate columns.

Arguments

• filename: path to the .xlsx file.
• sheet: sheet index (default: 1) or name (String).
• header: whether the first row contains column headers to skip (default: true).

Example

data = ExcelTable("experiment.xlsx")
curve = ExtractionCurve(data=data, temperature=313.15, ...)

fit_model(curve; kwargs...)               → ModelFitResult{Sovova}
fit_model(curves; kwargs...)              → ModelFitResult{Sovova}
fit_model(Sovova(), curve; kwargs...)     → ModelFitResult{Sovova}
fit_model(model, curve; kwargs...)        → ModelFitResult{M}
fit_model(model, curves; kwargs...)       → ModelFitResult{M}

Fit a kinetic SFE model to one or more extraction curves.

When called without a model (or with Sovova()), fits the Sovová PDE model and returns a ModelFitResult{Sovova}. Each curve gets its own kya and kxa; the ratio xk/x0 is shared across all curves.

When called with any other model type M, fits that empirical model with all parameters shared across curves, and returns a ModelFitResult{M}.

Arguments

• model: kinetic model instance. Defaults to Sovova() when omitted. Empirical options: Esquivel(), Zekovic(), PKM(), SplineModel().
• curve / curves: a single ExtractionCurve or a Vector of them.

Keyword arguments — Sovová model

• kya_bounds::Tuple{Float64,Float64}: bounds for kya (default: (0.0, 0.05))
• kxa_bounds::Tuple{Float64,Float64}: bounds for kxa (default: (0.0, 0.005))
• xk_ratio_bounds::Tuple{Float64,Float64}: bounds for xk/x0 (default: (0.0, 1.0))
• maxevals::Int: maximum function evaluations (default: 50_000)
• tracemode::Symbol: optimizer verbosity — :silent, :compact, or :verbose (default: :silent)

Keyword arguments — empirical models

• param_bounds::Vector{Tuple{Float64,Float64}}: one bound per parameter; defaults to the values from param_spec
• maxevals::Int: maximum function evaluations (default: 50_000)
• tracemode::Symbol: optimizer verbosity (default: :silent)

Examples

# Sovová PDE model (default)
result = fit_model(curve)
result = fit_model(Sovova(), curve)

# Empirical model
result = fit_model(PKM(), curve)
result = fit_model(PKM(), [curve1, curve2])

param_spec(model) -> Vector{ParamSpec}

Return the parameter specification for model: a vector of ParamSpec values, each describing a parameter's name, human-readable label, and default lower/upper bounds.

Used internally by fit_model to set the search range for the optimizer. Inspect it to see parameter order and default bounds:

param_spec(PKM())
# 3-element Vector{ParamSpec}:
#  "k1"  k₁ — easily accessible fraction (—)      [0.0, 1.0]
#  "k2"  k₂ — fluid-phase rate constant (1/s)      [0.0, 0.05]
#  "k3"  k₃ — solid-phase rate constant (1/s)      [0.0, 0.005]

Sovova()

Sovová PDE supercritical extraction model. This is the default model used when calling fit_model without an explicit model argument.

Fits per-curve parameters kya (fluid-phase mass transfer coefficient, 1/s) and kxa (solid-phase mass transfer coefficient, 1/s), plus a shared xk/x0 ratio (easily accessible solute fraction).

Returns a ModelFitResult.

Esquivel()

Single-exponential model (Esquível & Bernardo-Gil, 1999):

\[m_e(t) = m_{total}\,(1 - e^{-k_1 t})\]

One fitted parameter: k1 — rate constant (1/s).

Zekovic()

Two-parameter accessible-fraction model (Žeković et al., 2003):

\[m_e(t) = m_{total}\, k_1\,(1 - e^{-k_2 t})\]

Two fitted parameters: k1 — accessible yield fraction (—); k2 — rate constant (1/s).

PKM()

Parallel-kinetics model (Fiori et al., 2012):

\[m_e(t) = m_{total}\left[k_1(1 - e^{-k_2 t}) + (1-k_1)(1 - e^{-k_3 t})\right]\]

Three fitted parameters: k1 — easily accessible fraction (—); k2 — fluid-phase rate constant (1/s); k3 — solid-phase rate constant (1/s).

SplineModel()

Piecewise-linear CER/FER/DC model:

• CER phase (0 ≤ t ≤ k₂): $m_e = m_{total}\,k_1\,t$
• FER phase (k₂ < t ≤ k₄): $m_e = m_{CER} + m_{total}\,k_3\,(t - k_2)$
• DC phase (t > k₄): $m_e = m_{FER}$ (constant)

Four fitted parameters: k1 — CER rate (1/s); k2 — CER end time (s); k3 — FER rate (1/s); k4 — FER end time (s).

ModelFitResult{M<:ExtractionModel}

Result of fitting kinetic model M to one or more extraction curves.

All models return a ModelFitResult{M}.

Common fields

• model: the fitted model instance
• ycal::Vector{Vector{Float64}}: calculated extraction curves (kg), one per input curve
• objective::Float64: sum of squared residuals (SSR) at the optimum

Sovová-specific properties (accessed via result.field)

kya, kxa, xk_ratio, xk, tcer

Empirical-model properties (accessed via result.field)

params, spec

export_results(filename, result, curve)
export_results(filename, result, curves)

Export fitting results to a file. The format is inferred from the extension:

• .xlsx — Excel workbook (one sheet per curve). Parameters occupy columns A–B; the data table (time, experimental replicates, calculated values) starts at column C.
• anything else — space-delimited text. Parameters are written as #-comment lines (readable by TextTable), followed by the data table.

Example

result = fit_model(curve)
export_results("results.txt",  result, curve)
export_results("results.xlsx", result, curve)

create_shortcut(; location=:desktop, port=9876, name="SovovaMulti")

Create a launcher shortcut for the SovovaMulti GUI. Supports Windows, macOS, and Linux.

Keyword arguments

• location: where to install the shortcut:
  • Windows: :desktop (default) or :startmenu
  • macOS: :desktop (default) or :applications (/Applications)
  • Linux: :desktop (default) or :applications (~/.local/share/applications)
• port: port passed to the app (default: 9876).
• name: shortcut name (default: "SovovaMulti").

Example

using SovovaMulti
create_shortcut()                          # desktop shortcut, default port
create_shortcut(location=:applications)    # app menu entry
create_shortcut(port=8080, name="SFE Fit")