Fig. 3: Kendrick Mass Defect analysis to explore the sulfurization pathway.
Statistical analysis of KMD sub-datasets from the BaSed sample. a PCA of abundance normalized molecular species abundances present in sub-datasets created with sulfur-containing species of the BASed sample sharing a KMD along the various scales (H2S, H2S2, H2SO, H2SO2, H2SO3, and SO3) (Supplementary Table 1). The points represent the center for each sub-dataset, and the label indicates the KMD scale used for that sub-dataset. Some species can be present in multiple sub-datasets, with the exception of NONE. NONE contains sulfurized species with no “parent” formula, or no identified pairing along the specified KMD scales. For clarity, individual formulas (i.e the variables) are not shown in a. The lines (green for I, yellow for II, blue for III, and pink for IV) indicate approximate regions for the locations of molecular formulas more heavily associated with that region, and plotted via van Krevelen diagram in b–e. b van Krevelen diagram of elemental compositions present in region I of the PCA. c van Krevelen diagram of elemental compositions present in region II. d van Krevelen diagram of elemental compositions present in region III. e van Krevelen diagram of elemental compositions present in region IV.
