VIP value of the potential metabolites in the differences of NHS and BA^a.

a<p>VIP: The variable importance for projection.</p

The amino acid and acylcarnitine with a VIP value above 1.0 were identified as markers to discriminate the two comparing group.

<p>The Variables were aligned in descending order of their VIP values. From model A and model B, we can obtain the identified metabolites of BA and NHS. From model C, we can verify these metabolites obtained above can distinguish BA from NHS. From model D, we can exclude the interference of metabolites in hyperbilirubinemia infants.</p

OPLS-DA score scatter plots obtained from of LCMS analysis of samples.

<p>A. OPLS-DA score plots of BA and normal; B. OPLS-DA score plots of with NHS and normal; C. OPLS-DA score plots of BA and NHS; D. OPLS-DA score plots of hyperbilirubinemia and normal. The fig. showing that the two populations are well separated respectively.</p

Summary of statistical values of OPLS-DA with different scaling methods for data obtained from LC-MS analyses^a.

a<p>Including the different cumulated modeled variations in X [R²X(cum)] and Y [R²Y(cum)] matrix on spectral datasets and predictability of the model [Q²(cum)].</p

A typical LC-MS/MS spectrum of blood spots from patients.

<p>Blood samples were prepared and mass spectrometric analysis of individual sample was performed as described in “Methods” in details. Panel A shows a mass spectrum was acquired in the neutral loss scan mode. The scan was range from m/z 140 to m/z 280. It can detect most of the amino acids. Panel B shows a mass spectrum was acquired in the multiple reaction monitor mode. It was mainly used to detect Gly, Orn, Arg, Cit and its internal standard. Panel C shows a mass spectrum was acquired in precursor ion scanning mode. It used to detect the acylcarnitine in the sample.</p

Comparison of clinical data among four groups.

<p>¹χ2-test.</p>2<p>one-way ANOVA followed by a LSD Test.</p>a<p>Comparison vs normal group p<0.05.</p>b<p>Comparison vs hyperbilirubinemia and normal group p<0.05.</p>c<p>Comparison vs NHS group, hyperbilirubinemia and normal group p<0.05.</p