Model Equations Reference

Introduction

rumenGP implements a collection of nonlinear models for describing cumulative gas production during in vitro rumen fermentation.

This vignette summarizes:

Throughout this vignette:

\[ V(t) \]

represents cumulative gas production at time:

\[ t \]


Single-Pool Models

Brody

Equation

\[ V(t) = A \left( 1 - b e^{-kt} \right) \]

Parameters

Parameter Description
A Asymptotic gas production
b Integration constant
k Fractional rate constant

Advantages

  • Simple and robust
  • Stable convergence
  • Easy interpretation

Limitations

  • No lag parameter
  • Limited flexibility

Ørskov and McDonald

Equation

\[ V(t) = VF + b \left( 1-e^{-kt} \right) \]

Parameters

Parameter Description
VF Initial gas volume (intercept)
b Fermentable fraction
k Fractional rate constant

Advantages

  • Widely used in ruminant nutrition
  • Simple biological interpretation

Limitations

  • No explicit lag phase

EXP0

Equation

\[ V(t) = V_f \left( 1-e^{-kt} \right) \]

Parameters

Parameter Description
Vf Asymptotic gas production
k Fractional rate constant

Advantages

  • Very simple
  • Fast convergence

Limitations

  • No lag phase
  • Limited flexibility

EXPL

Equation

\[ V(t) = V_f \left( 1-e^{-k(t-\lambda)} \right) \]

Parameters

Parameter Description
Vf Asymptotic gas production
k Fractional rate constant
\(\lambda\) Lag time

Advantages

  • Explicit lag parameter
  • Easy interpretation

Limitations

  • Less flexible than sigmoidal models

Gompertz

Equation

\[ V(t) = A \exp \left[ - \exp \left( \frac{\mu e}{A} (\lambda-t) + 1 \right) \right] \]

Parameters

Parameter Description
A Asymptotic gas production
\(\mu\) Maximum gas production rate
\(\lambda\) Lag time

Advantages

  • Explicit lag and growth-rate parameters
  • Excellent flexibility
  • Widely used in gas production studies

Limitations

  • More complex than exponential models

Logistic

Equation

\[ V(t) = \frac{A} { 1+\exp \left[ 2+ 4k(\lambda-t) \right] } \]

Parameters

Parameter Description
A Asymptotic gas production
k Fractional rate constant
\(\lambda\) Lag time

Advantages

  • Sigmoidal behavior
  • Stable convergence

Limitations

  • Assumes symmetric sigmoid shape

Mitscherlich

Equation

\[ V(t) = A \left[ 1 - \exp \left( -k(t-\lambda) - d \left( \sqrt{t+0.001} - \sqrt{\lambda+0.001} \right) \right) \right] \]

Parameters

Parameter Description
A Asymptotic gas production
k Fractional rate constant
d Shape parameter
\(\lambda\) Lag time

Advantages

  • Flexible curve shape
  • Explicit lag phase

Limitations

  • More parameters
  • Increased parameter correlation

LE0 (Logistic-Exponential Without Lag)

Equation

\[ V(t) = \frac{ A \left( 1-e^{-kt} \right) } { 1+\exp \left[ \ln\left(\frac{1}{d}\right)-kt \right] } \]

Parameters

Parameter Description
A Asymptotic gas production
k Fractional rate constant
d Shape parameter

Advantages

  • Flexible shape
  • No lag parameter required

Limitations

  • More complex than simple exponential models

LEL (Logistic-Exponential With Lag)

Equation

\[ V(t) = \frac{ A \left( 1-e^{-k(t-\lambda)} \right) } { 1+\exp \left[ \ln\left(\frac{1}{d}\right) - k(t-\lambda) \right] } \]

Parameters

Parameter Description
A Asymptotic gas production
k Fractional rate constant
d Shape parameter
\(\lambda\) Lag time

Advantages

  • Flexible shape
  • Explicit lag phase

Limitations

  • Additional complexity may affect convergence

Generalized Michaelis-Menten

Equation

\[ V(t) = A \frac{t^{c}} { t^{c}+K^{c} } \]

Parameters

Parameter Description
A Asymptotic gas production
K Half-time parameter
c Shape parameter

Advantages

  • Flexible sigmoidal behavior
  • Strong biological interpretation
  • Widely applicable across fermentation studies

Limitations

  • Shape parameter may be difficult to interpret biologically

Groot

Equation

\[ V(t) = \frac{VF} { 1+\left(\frac{b}{t}\right)^k } \]

Parameters

Parameter Description
VF Asymptotic gas production
b Half-time parameter
k Shape parameter

Advantages

  • Excellent flexibility
  • Widely used in rumen gas production studies

Limitations

  • Requires positive incubation times

Burr XII

Equation

\[ V(t) = VF \left[ 1 - \left( 1+(rt)^a \right)^{-p} \right] \]

Parameters

Parameter Description
VF Asymptotic gas production
r Rate parameter
a Shape parameter
p Shape parameter

Parameter Constraints

\[ a > 1 \]

\[ p > 0 \]

Interpretation

The Burr XII model is a highly flexible sigmoidal model capable of describing a broad range of fermentation profiles.

The parameter \(r\) controls gas-production rate, while \(a\) and \(p\) jointly influence curve shape, asymmetry, and inflection behavior.

Advantages

  • Highly flexible curve shape
  • Accommodates diverse fermentation profiles
  • Often provides excellent goodness of fit
  • Useful for broad model comparison studies

Limitations

  • More parameters than simpler models
  • Greater risk of overfitting
  • Parameter interpretation may be less intuitive

Typical Applications

  • Diverse feed datasets
  • Comparative model-selection studies
  • Sigmoidal fermentation profiles

Literature Context

Recent comparative studies have identified Burr XII among the strongest-performing models across diverse feed categories when evaluated using information-criterion-based selection methods.


Inverse Paralogistic

Equation

\[ V(t) = VF \left[ 1 + (rt)^{-a} \right]^{-a} \]

Parameters

Parameter Description
VF Asymptotic gas production
r Rate parameter
a Shape parameter

Parameter Constraints

\[ a > 1 \]

Interpretation

The Inverse Paralogistic model is a flexible sigmoidal model capable of describing a wide range of cumulative gas-production curves.

The parameter \(r\) controls production speed, while \(a\) controls curve shape and steepness.

Advantages

  • Flexible sigmoidal behavior
  • Relatively simple parameterization
  • Performs well across diverse gas-production datasets

Limitations

  • Less common in rumen literature
  • Shape parameter can be difficult to interpret biologically
  • Requires strictly positive incubation times

Typical Applications

  • Flexible nonlinear gas-production modeling
  • Comparative model-selection studies
  • Curves exhibiting sigmoidal behavior

Literature Context

Recent comparative studies have identified Inverse Paralogistic among the strongest-performing models across diverse feed categories.


Multi-Pool Models

Dual Logistic

Equation

\[ V(t) = \frac{V_{1F}} { 1+\exp \left[ 2-4k_1(t-\lambda) \right] } + \frac{V_{2F}} { 1+\exp \left[ 2-4k_2(t-\lambda) \right] } \]

Parameters

Parameter Description
\(V_{1F}\) Gas volume from rapidly fermentable fraction
\(V_{2F}\) Gas volume from slowly fermentable fraction
\(k_1\) Rate constant of rapid fraction
\(k_2\) Rate constant of slow fraction
\(\lambda\) Lag time

Advantages

  • Represents multiple fermentation pools
  • Biologically meaningful decomposition

Limitations

  • More parameters
  • Greater convergence challenges

Model Equivalence

Groot, Generalized Michaelis-Menten, and Log-logistic

Several gas-production models commonly used in rumen fermentation research and nonlinear modeling are mathematically equivalent.

Groot

\[ V(t) = \frac{VF} { 1+\left(\frac{b}{t}\right)^k } \]

Generalized Michaelis-Menten

\[ V(t) = A \frac{t^{c}} { t^{c}+K^{c} } \]

Log-logistic

\[ V(t) = VF \frac{(rt)^a} { 1+(rt)^a } \]

The Log-logistic formulation can be rewritten as:

\[ V(t) = VF \frac{t^a} { t^a+(1/r)^a } \]

which is identical to the generalized Michaelis-Menten formulation.

Parameter Correspondence

Groot Generalized Michaelis-Menten Log-logistic
VF A VF
b K 1/r
k c a

Therefore:

\[ \text{Groot} \equiv \text{Generalized Michaelis-Menten} \equiv \text{Log-logistic} \]

These formulations produce identical:

  • Fitted values
  • Residuals
  • RSS
  • RMSE
  • R-squared
  • AIC
  • BIC

when equivalent parameter transformations are used.

Researchers may therefore choose the parameterization most commonly used within their field while obtaining identical fitted curves.

For this reason, rumenGP does not currently implement a separate Log-logistic fitting routine. The Log-logistic formulation is already represented through the existing Groot and generalized Michaelis-Menten parameterizations.


Choosing a Model

A practical progression is:

Simple Models

Use when:


Lag Models

Use when:


Flexible Sigmoidal Models

Use when:


Multi-Pool Models

Use when:


Custom Models

Researchers can also define their own equations using:

fit_custom()

See:

vignette("custom-models")

for additional details.


Model Selection Guidance

No single gas-production model should be considered universally superior.

Model performance depends on:

A practical workflow is:

  1. Fit several biologically plausible candidate models.
  2. Verify convergence.
  3. Examine fitted curves visually.
  4. Examine residual patterns.
  5. Compare RMSE.
  6. Compare AIC and BIC.
  7. Evaluate parameter plausibility.
  8. Select the model most appropriate