Table 3.

Feature importance score in percentage for k-neighbour and XGBoost Model.

NMR peaks	Importance %
	k-neighbour	XGBoost
1.50–1.60 ppm: –CO–CH2–CH2–, Cholesterol and FA (TAG, Phospholipids)	30	59
3.18–3.21 ppm: Phosphatidylcholines, (CH3)3N+); FA; (CH3–, –CH2– and other PUFA)	15	2
4.00–4.40 ppm: –CH2–CO–O–R (sn3 + sn1)	32	34
5.15–5.25 ppm: –CH–CO–O–R (sn2)	13	0
5.25–5.40 ppm: –CH=CH– (olefinic, UFA)	10	5