Model Equations Reference

Introduction

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

This vignette summarizes:

  • Model equations
  • Parameter definitions
  • Biological interpretation
  • Advantages
  • Limitations
  • Typical applications

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 and Generalized Michaelis-Menten

The Groot and generalized Michaelis-Menten models are mathematically equivalent for positive values of time.

Parameter correspondence:

  • VF = A
  • b = K
  • k = c

Both formulations describe the same underlying sigmoidal gas production curve but differ in parameterization.

The Groot model contains the term

\[ \left(\frac{b}{t}\right)^k \]

and is therefore undefined at \(t = 0\). Consequently, observations collected at Time_h = 0 are excluded when fitting the Groot model.

Researchers may choose either formulation depending on the terminology commonly used in their field.

Groot, Generalized Michaelis-Menten, and Log-logistic

The Log-logistic formulation

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

can be rewritten as

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

which is mathematically equivalent to both the Groot and generalized Michaelis-Menten models for positive values of time.

Parameter correspondence:

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

Therefore, the Groot, Generalized Michaelis-Menten, and Log-logistic models represent mathematically equivalent parameterizations of the same underlying sigmoidal gas production curve.

These formulations differ only in how their parameters are expressed.

Unlike the Groot model, the generalized Michaelis-Menten and Log-logistic formulations are mathematically defined at \(t = 0\) and therefore retain the initial observation during model fitting.

Consequently, parameter estimates and goodness-of-fit statistics may differ slightly among parameterizations when time-zero observations are present.

rumenGP implements all three parameterizations, allowing researchers to choose the formulation that is most familiar within their field while recognizing their underlying mathematical equivalence.


Choosing a Model

A practical progression is:

Simple Models

  • EXP0
  • Brody
  • Ørskov and McDonald

Use when:

  • Data show monotonic behavior
  • Lag is negligible
  • Simplicity is preferred

Lag Models

  • EXPL
  • Logistic
  • Gompertz
  • Mitscherlich

Use when:

  • A lag phase is biologically expected
  • Initial microbial adaptation is important

Flexible Sigmoidal Models

  • LE0
  • LEL
  • Groot
  • Generalized Michaelis-Menten
  • Burr XII
  • Inverse Paralogistic
  • Log-logistic

Use when:

  • Fermentation profiles display sigmoidal behavior
  • Greater flexibility is needed
  • Multiple biologically plausible models are being compared
  • Information-criterion-based selection (AIC or BIC) is desired

Multi-Pool Models

  • Dual Logistic

Use when:

  • Fast and slow fermenting fractions are expected
  • Substrate heterogeneity is important

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:

  • Feed type
  • Experimental design
  • Data quality
  • Fermentation profile characteristics
  • Model-selection criteria

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