Table 1 List of attributes and diagnostic ratios used with detailed calculations.

From: Application of machine learning in forensic geochemistry using presalt oil samples from the Santos basin

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Attribute name

Biomarker ratios

1

‘19_23TRI’

19/23TRI = TR19/TR23

2

‘21_23TRI’

21/23TRI = TR21/TR23

3

'21 + 22_STER’

21 + 22/STER = (S21 + S22)/Total steranes concentration

4

‘23_24TRI’

23/24TRI = TR23/TR24

5

‘24_25TRI’

24/25TRI = TR24/TR25

6

‘25NOR_Hopane’

25NOR/HOPANE = 25NOR/Hopane (Ion 177)

7

'25NOR_25NOR + C29HOP’

25NOR/(25NOR + H29) = 25NOR/(25NOR + H29)

8

‘26_25TRI’

26/25TRI = TR26/TR25

9

‘26_28TRI’

26/28TRI = TR26/TR28

10

‘27_29BBRS218’

27/29 ββRS (218) = C27αββRS/C29αββRS

11

‘27_29BBS218’

27/29 ββS (218) = C27αββS/C29αββS

12

‘28_29BBS218’

28/29 ββS (218) = C28αββS/C29αββS

13

‘28_29BBRS218’

28/29 ββRS (218) = C28αββRS/C29αββRS

14

‘29_30H’

29/30H = (H29 + C29Ts)/H30

15

'BNH_BNH + 25NOR’

BNH/(BNH + 25NOR) = BNH/(BNH + 25NOR)

16

'BNH_BNH + C29HOP’

BHN/(BNH + H29) = BNH/(BNH + H29)

17

‘C29BB_C29’

C29ββ/C29 = (C29ββR + C29ββS)/(C29R + C29S)

18

‘C29BB_C29AA’

29/29 ββαα = (C29ββR + C29ββS)/(C29ααR + C29ααS)

19

‘C29BBR_C29R’

29/29 ββR = C29ββR/C29R

20

‘C29BBS_C29R’

29/29 ββSR (218) = C29ββS/C29R

21

‘DIA_C27AA’

DIA/C27αα = (DIA27S + DIA27R)/(C27S + C27R)

22

‘DIA30_C27AA’

DIA30/C27αα = (C30TP1 + C30TP2)/(C27S + C27R)

23

‘DIAH_H30’

DIAH/H30 = DH30/H30

24

‘DITERP_H30’

DITERP/H30 = (TR21 + TR22 + TR23 + TR24 + TR25A + TR25B + TR26A + TR26B + TR28A + TR28B + TR29A + TR29B)/H30

25

‘GAM_H30’

GAM/H30 = Gammacerane/H30

26

‘GAM_TR23’

GAM/TR23 = Gammacerane/TR23

27

‘H_HM2930’

H30/M2930 = H30/(M29 + M30)

28

‘H28_H29’

H28/H29 = H28/H29

29

‘H28_TR23’

H28/TR23 = H28/TR23

30

‘H29_C29TS’

H29/C29Ts = H29/C29TS

31

‘H29_H30’

H29/H30 = H29/H30

32

‘H3035_ST’

HOP/STER = Total hopanes concentration/Total steranes concentration

33

‘H30_C27AA’

H30/C27αα = H30/(C27S + C27R)

34

‘H31S_H31’

H31S/H31 = (H31S)/(H31S + H31R)

35

‘H32S_H32’

H32S/H32 = (H32S)/(H32S + H32R)

36

‘H33S_H33’

H33S/H33 = (H33S)/(H33S + H33R)

37

‘H35_H34’

H35/H34 = (H35S + H35R)/(H34S + H34R)

38

‘HOP_STER’

HOP/STER = Total hopanes concentration/Total steranes concentration

39

'NORC29Ts_NORC29Ts + TsC29’

H29/(H29 + NORNEO) = H29/(H29 + C29TS)

40

‘P27AAAR’

% 27ααR (218) = 100*(C27αααR)/(C27αααR + C28αααR + C29αααR)

41

‘P27aBBReS218’

% 27ββRS (218) = 100*(C27αββRS)/(C27αββRS + C28αββRS + C29αββRS)

42

‘P27BBS218’

% 27ββS (218) = 100*(C27αββS)/(C27αββS + C28αββS + C29αββS)

43

‘P27ST’

% 27St = 100*(C27)/(C27 + C28 + C29) St

44

‘P28AAAR’

% 28ααR (218) = 100*(C28αααR)/(C27αααR + C28αααR + C29αααR)

45

‘P28aBBReS218’

% 28ββRS (218) = 100*(C28αββRS)/(C27αββRS + C28αββRS + C29αββRS)

46

‘P28BBS218’

% 28ββS (218) = 100*(C28αββS)/(C27αββS + C28αββS + C29αββS)

47

‘P28ST’

% 28St = 100*(C28)/(C27 + C28 + C29) St

48

‘P29AAAR’

% 29ααR (218) = 100*(C29αααR)/(C27αααR + C28αααR + C29αααR)

49

‘P29aBBReS218’

% 29ββRS (218) = 100*(C29αββRS)/(C27αββRS + C28αββRS + C29αββRS)

50

‘P29BBS218’

% 29ββS (218) = 100*(C29αββS)/(C27αββS + C28αββS + C29αββS)

51

‘P29ST’

% 29St = 100*(C29)/(C27 + C28 + C29) St

52

‘PH31’

% H31 = 100*(H31S + H31R)/(H31S + H31R + H32S + H32R + H33S + H33R + H34S + H34R + H35S + H35R)

53

‘PH32’

% H32 = 100*(H32S + H32R)/(H31S + H31R + H32S + H32R + H33S + H33R + H34S + H34R + H35S + H35R)

54

‘PH33’

% H33 = 100*(H33S + H33R)/(H31S + H31R + H32S + H32R + H33S + H33R + H34S + H34R + H35S + H35R)

55

‘PH34’

% H34 = 100*(H34S + H34R)/(H31S + H31R + H32S + H32R + H33S + H33R + H34S + H34R + H35S + H35R)

56

‘PH35’

% H35 = 100*(H35S + H35R)/(H31S + H31R + H32S + H32R + H33S + H33R + H34S + H34R + H35S + H35R)

57

‘NOR25H_H29’

NOR25H/H29 = NOR25H/H29

58

‘NOR25H_H30’

NOR25H/H30 = NOR25H/H29

59

‘NORNEO_H29’

NORNEO/H29 = C29TS/H29

60

‘S_R’

20S/20R St = C29S/C29R steranes

61

'S_S + R'

20S/(20S + 20R) St = C29S/(C29S + C29R) steranes

62

‘STER_HOP’

STER/HOP = Total steranes concentration/Total hopanes concentration

63

‘TET24_H30’

TET24/H30 = TET24/H30

64

‘TET24_26TRI’

TET24/26TRI = TET24/(TR26A + TR26B)

65

'TNH_TNH + 25NOR’

TNH/TNH + 25NOR = TNH/(TNH + 25NOR)

66

‘TPP’

TPP = Tetracyclic Poliprenoid/C27 diasteranes

67

‘TR23_H30’

TR23/H30 = TR23/H30

68

‘TRIC_HOP’

TRI/HOP = (TR19 + TR20 + TR21 + TR22 + TR23 + TR24 + TR25A + TR25B + TR26A + TR26B + TR28A + TR28B + TR29A + TR29B + TR30A + TR30B)/Total hopanes concentration

69

‘TRIC_STER’

TRI/STER = (TR19 + TR20 + TR21 + TR22 + TR23 + TR24 + TR25A + TR25B + TR26A + TR26B + TR28A + TR28B + TR29A + TR29B + TR30A + TR30B)/Total steranes concentration

70

‘TRITERP_ST’

TRI/STER = (TR19 + TR20 + TR21 + TR22 + TR23 + TR24 + TR25A + TR25B + TR26A + TR26B + TR28A + TR28B + TR29A + TR29B + TR30A + TR30B)/Total steranes concentration

71

‘TS_TM’

Ts/Tm = Ts/Tm

72

‘TS_TS + TM’

Ts/(Ts + Tm) = Ts/Ts + Tm