This dataset provides molecular formulae with their normalized mass peak intensities obtained from ultrahigh resolution mass spectrometric analysis of organic matter (OM) from glacier purple ice- and red snow-algae dominated samples collected upwind of the DEEP PURPLE ice camp (deeppurple-ercsyg.eu) on the surface of the Greenland Ice Sheet. The samples are represented by 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. OM samples, include 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). Molecular analyses were performed on a Solarix Fourier transform ion cyclotron resonance mass spectrometer (FTICR-MS) equipped with a 15 Tesla superconducting magnet (Bruker Daltonic) using an electrospray ionization source (ESI, Bruker Apollo II) in negative ion mode on DOM samples and POM extracts previously solid phase extracted (SPE, Dittmar et al., 2008). Molecular formula calculation for all samples was performed using the software ICBM-OCEAN (Merder et al., 2020) and include the following combination of elements: C0-100, O0-50, H0-200, N0-4, S0-2 and P0-1 (the full description of the data and methods is provided in the data description file). Because DOM and POM samples were analyzed in duplicates in the mass spectrometer, a compound was considered to be present if it appeared in both duplicate measurements. The mean normalized intensity of duplicate measurements is presented here and was further used for statistical analysis in Rossel et al., to be submitted. This dataset contains 8827 molecular formulae with their normalized peaks intensities.