These datasets display the results of multivariate statistical analysis non-metric multidimensional scaling (NMDS) based on Bray Curtis dissimilarity of the organic matter (OM) molecular compositions of surface glacier purple ice- and red snow-algae dominated samples collected on the Greenland Ice Sheet at ca. 61°1’ N,46°8’ W (Rossel et al., 2025). The molecular compositions of the samples were obtained by ultrahigh resolution analysis on a 15 Tesla Fourier transform ion cyclotron resonance mass spectrometer (FTICR-MS, Rossel et al., 2025). All reported NMDS datasets display the molecular loadings and samples scores for the first two axes of the NMDS (NMDS1 and NMDS2), the number occurrences of each molecular formula per sample type, and molecular properties of the formulae such as: mass (MWwa), hydrogen/carbon (H/Cwa) and oxygen/carbon (O/Cwa) ratios, aromaticity index (AI-modwa), double bond equivalents (DBEwa) and DBE minus oxygen (DBE-Owa), Nominal oxidation state of carbon (NOSCwa) and the molecular category the formula was assigned (Aromatics, Condensed aromatics, highly unsaturated, unsaturated aliphatics and saturated). Furthermore, the NMDS datasets are separated according to the compared sample set. In the first NMDS analysis (Table S1, Fig 1 in Rossel et al., in review), we compared all samples: the initial OM from glacier ice- (T0_Ice) and snow-algae (T0_Snow) dominated habitats and the up to 24 days (T3-T24) in situ incubated samples under dark (D) and light (L) conditions. These OM samples, include both dissolved organic matter (DOM) and particulate organic matter (POM), the latter extracted with hot water (HW) and sodium hydroxide (Na) to represent water-soluble and particle-associated OM, respectively (see methods). In the second and third NMDS analyses, we compared DOM and POM samples separated (Table S2 and Table S3, respectively). Following the separation of all analyzed samples in the first NMDS (purple and red samples in Fig 1 in Rossel et al., in review), OM molecular signals related to glacier ice-algae (Table S4) and snow-algae (Table S5) were separated using NMDS1 values ≤ 0.45 and ≥ 0.45, respectively (Fig. 1b and Fig. 1c in Rossel et al., in review). Additionally, these separated molecular signals for glacier ice-algae and snow-algae samples were used to calculate intensity weighted (subscript wa) values for MWwa, H/Cwa and O/Cwa ratios, AI-modwa, NOSCwa, DBEwa and DBE-Owa for each sample (Table S6).