Supplemental Material from Metabolomic Markers of Altered Nucleotide Metabolism in Early Stage Adenocarcinoma

Supplemental Material Supplemental Table S1. List of all measured and structurally annotated compounds. Supplemental Table S2. Significantly altered metabolites between cancer and non-malignant tissue, whose structure is as yet undetermined. Supplemental Table S3. O-PLS-DA model performance and validation statistics for discrimination between cancer and non-malignant tissue. Supplemental Table S4. Table of measured metabolite metadata, O-PLS-DA loadings for latent variable 1 and proportion of cancer specific increases in paired tissue comparisons. Supplemental Figures Supplemental Figure S1. Partial correlation and mass spectral similarity network between structurally identified and structurally unknown O-PLS-DA selected discriminants for adenocarcinoma (Table 2 and Table S2). Edge color and width denote the direction and magnitude of partial correlation (pFDR{less than or equal to}0.05) or similarity of electron ionization mass spectra (cosine correlation{greater than or equal to}0.75). Node color displays the direction of the change in tumor relative to non-malignant tissue (green, decrease; red, increase; pFDR {less than or equal to} 0.05). Node size displays the metabolite loading (importance) in the O-PLS-DA model and shape denotes the biochemical super class of each molecule. See metabolite O-PLS-DA model loading in Table S4 for quantitative differences in metabolites and corresponding node sizes. Thick black borders denote unknown metabolites labeled with BinBase Identifiers. Supplemental Figure S2. Boxplots for each metabolite comparing the relative intensities of the quantified ion in tumor and control tissues.