Prediction of fatty acid composition using milk spectral data and its associations with various mid-infrared spectral regions in Michigan Holsteins

Fatty acid composition in milk is not only reflective of nutritional quality but also potentially predictive of other attributes (e. g. including the cow's energy balance and its relative output of methane emissions). Furthermore, a higher ratio of long-chain to short-chain fatty acids or mean carbon number has been associated with negative energy balance in dairy cows, whereas enhanced nutritional properties have been generally associated with higher levels of unsaturation. We set out to directly compare Bayesian regression strategies with partial least squares for the prediction of various milk fatty acids using Fourier-transform infrared spectrum data on 777 milk samples taken from 579 cows on 4 Michigan dairy herds between 5 and 90 d in milk. We also set out to identify those spectral regions that might be associated with fatty acids and whether carbon number or level of unsaturation might contribute to the strength of these associations. These associations were based on adaptively clustered windows of wavenumbers to mitigate the distorting effects of severe multicollinearity on marginal associations involving individual wavenumbers. In general, Bayesian regression methods, particularly the variable selection method BayesB, outperformed partial least squares regression for cross-validation prediction accuracy for both individual fatty acids and fatty acid groups. Strong signals for wavenumber associations using BayesB were well distributed throughout the mid-infrared spectrum, particularly between 910 and 3,998 cm−1. Carbon number appeared to be linearly related to strength of wavenumber associations for 38 moderately to highly predicted fatty acids within the spectral regions of 2,286 to 2,376 and 2,984 to 3,100 cm−1, whereas nonlinear associations were determined within 1,141 to 1,205; 1,570 to 1,630; and 1,727 to 1,768 cm−1. However, no such associations were detected with level of unsaturation. Spectral regions where there were significant relationships between strength of association and carbon number may be useful targets for inferring the relative proportion of long-chain to short-chain fatty acids, and hence energy balance.