TIC chromatograms interpolation TIC chromatograms Retention times TIC

TIC chromatograms interpolation TIC chromatograms Retention times TIC chromatograms plot As. LS Baseline correction COW alignment Mean-centering Figure 1 GC-MS data pre-processing steps performed in the IODP-U 1318 C samples analyzed in this study.

(a) (b) Figure 2 PCA scores plot for (a) neutral and (b) acidic fraction samples. Blue triangles are samples associated to low SST (<15ºC) values and red solid circles are samples associated to high SST (>25ªC) values. Convex hulls are drawn around each SST group with the same color as the corresponding symbols.

Figure 3 Scores plot for LV 1 in the PLSR analysis of neutral fraction samples. Blue triangles and lines are samples associated to low SST (<15ºC) values and red solid circles and lines are samples associated to high SST (>25ºC) values.

27 33 31 26 6 21 18 32 37 38 7 15 23 11 12 8 3 1 22 24 9 5 2 4 10 13 14 16 17 25 30 29 28 20 41 -42 35 -36 34 39 19 40 Retention Time (min. ) Figure 4 Representative TIC chromatogram sample against time with red peaks positively correlated to SST and blue peaks inversely correlated to SST. Peaks are numbered according to VIP numbers from Table 2. Black chromatographic peaks are not relevant (VIP score<1). 43

(a) (b) Figure 5 Concentration profiles of (a) heptatriacontadien-2 -ol (orange), nonatriaconta-15 E, 22 E-dien-2 -ona (purple) and (b) pentacosane (red area), heptacosane (blue area), hentriacontane (green area) of the 10 sea sediment samples compared with the sea surface temperature (SST) which is shown by the black line.