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Additional file 2.

Additional file 1.

Figure S3. Spiking experiments glutamate and methionine. These experiments demonstrate that the proton signal of IR89 is assigned to the most downfield part (left side) of the multiplet of the β-CH2 protons of glutamate. However, this region might also contain signals of the β-CH2 protons of methionine (right side). A: NMR spectrum of the plasma of a healthy person after spiking with Glu (left) and Met (right). B: NMR spectrum of a healthy person. (PDF 540 kb)

Elaborate explanation of the Leave-One-Out-Cross-Validation (COOCV) method and evaluation of the classifier across cancer stages. (DOCX 22 kb)

Figure S1. Volcano plot presenting an overview of the most meaningful differences between the metabolic fingerprints of lung cancer and lung inflammation. The plot displays fold change (X-axis) versus the absolute value of the log p-value (Y-axis). The blue dots represent variables with significant p-values. The green dots represent variables with a high fold change, but non-significant p-value. The red dots represent variables with a negligible fold change and non-significant p-value. IRâ =â integration region. (PDF 525 kb)

Table S1. Performance (mean) of the PLS-LDA classification for different top K signature sizes, full data. (DOCX 14 kb)

Figure S2. Focus on the 1H-NMR regions IR89, IR90 and IR91. The β-CH2 protons of glutamate are diastereotopic since they are located on a carbon atom next to an asymmetric carbon atom. This results in a complex multiplet of several peaks situated between 2.03 and 2.22 ppm, and appearing in the following three integration regions: IR89 = glutamate and methionine; IR90 = glutamate, glutamine, proline and methionine; and IR91 = CH2-C=O or CH2-CH=CH- of fatty acids, glutamate, isoleucine, methionine and proline. A: 1H-NMR spectrum of a lung cancer patient. B:: 1H-NMR spectrum of a patient with lung inflammation. (PDF 512 kb)