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Metabolites 2018, 8(4), 68; https://doi.org/10.3390/metabo8040068

Partial Least Squares Discriminant Analysis and Bayesian Networks for Metabolomic Prediction of Childhood Asthma

1
Channing Division of Network Medicine, Brigham and Women’s Hospital, Boston, MA 02115, USA
2
Harvard Medical School, Boston, MA 02115, USA
3
Division of Rheumatology, Immunology and Allergy, Brigham and Women’s Hospital, Boston, MA 02115, USA
4
Department of Pediatrics, Massachusetts General Hospital for Children, Boston, MA 02114, USA
5
Division of Pediatric Pulmonary Medicine, Department of Pediatrics, University of Rochester Medical Center, Rochester, NY 14642, USA
These authors contribute equally.
*
Author to whom correspondence should be addressed.
Received: 4 September 2018 / Revised: 18 October 2018 / Accepted: 18 October 2018 / Published: 23 October 2018
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Abstract

To explore novel methods for the analysis of metabolomics data, we compared the ability of Partial Least Squares Discriminant Analysis (PLS-DA) and Bayesian networks (BN) to build predictive plasma metabolite models of age three asthma status in 411 three year olds (n = 59 cases and 352 controls) from the Vitamin D Antenatal Asthma Reduction Trial (VDAART) study. The standard PLS-DA approach had impressive accuracy for the prediction of age three asthma with an Area Under the Curve Convex Hull (AUCCH) of 81%. However, a permutation test indicated the possibility of overfitting. In contrast, a predictive Bayesian network including 42 metabolites had a significantly higher AUCCH of 92.1% (p for difference < 0.001), with no evidence that this accuracy was due to overfitting. Both models provided biologically informative insights into asthma; in particular, a role for dysregulated arginine metabolism and several exogenous metabolites that deserve further investigation as potential causative agents. As the BN model outperformed the PLS-DA model in both accuracy and decreased risk of overfitting, it may therefore represent a viable alternative to typical analytical approaches for the investigation of metabolomics data. View Full-Text
Keywords: Partial Least-Squares Discriminant analysis; Bayesian networks; asthma; arginine metabolism; overfitting Partial Least-Squares Discriminant analysis; Bayesian networks; asthma; arginine metabolism; overfitting
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Kelly, R.S.; McGeachie, M.J.; Lee-Sarwar, K.A.; Kachroo, P.; Chu, S.H.; Virkud, Y.V.; Huang, M.; Litonjua, A.A.; Weiss, S.T.; Lasky-Su, J. Partial Least Squares Discriminant Analysis and Bayesian Networks for Metabolomic Prediction of Childhood Asthma. Metabolites 2018, 8, 68.

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