Cluster dendrogram with AU/BP values

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roxy−diendiol (I) + hydroxy−trienol:free hydroxy−diendiol (II):free rose oxide I:free rose oxide II:free. 3−hydroxy−beta−damascone:free. 3−oxo−alpha−ionol:free.
0.0

0.4

0.8

cis furan linalool oxide (OxB):free trans furan linalool oxide (OxA):free trans pyran linalool oxide (OxC):free cis pyran linalool oxide (OxD):free 3−oxo−alpha−ionol:free alpha−terpineol:free rose oxide I:free rose oxide II:free trans 3−hexen−1−ol:free cis 8−hydroxy−linalool:free geraniol:free nerol:free benzyl alcohol:free 2−phenylethanol:free trans geranic acid:free citronellol:free hexanol:free linalool:free trans 8−hydroxy−linalool:free hydroxy−diendiol (II):free cis 3−hexen−1−ol:free 3−hydroxy−beta−damascone:free benzaldehyde:free 6−methyl−5−hepten−2−one:free 4−terpineol:free hydroxy−diendiol (I) + hydroxy−trienol:free

Height 1.2

A

Cluster dendrogram with AU/BP values (%) au bp edge # 89 31 24

85 41 22

98 59 98 44 16 96 45 12 9

91 22 21

83 21 94 54 15 11 99 34 18

94 13 99 12 17 98 27 13 100 4691 36 95 30 99 54 100 83100 82 99 71 10 94 60 8 6 7 5 4 3 2 1

Distance: correlation Cluster method: average

91 26 23 65 21 20 74 40 19 96 70 14

B −15

−10

−5

0

5

10

15

15

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hydroxy−diendiol (II):free linalool:free

5

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trans 8−hydroxy−linalool:free cis 8−hydroxy−linalool:free

X2006.08.17 X2006.08.08

citronellol:free trans 3−hexen−1−ol:free rose oxide I:free rose oxide II:free 2−phenylethanol:free 3−oxo−alpha−ionol:free cis pyranbenzyl linaloolalcohol:free oxide (OxD):free

3−hydroxy−beta−damascone:free trans furan linalool oxide (OxA):free 4−terpineol:free hexanol:free trans pyran linalool oxide (OxC):free 6−methyl−5−hepten−2−one:free X2006.08.02 cis furan linalool oxide (OxB):free X2006.07.27 X2006.07.31 benzaldehyde:free

−15

−0.4

cis 3−hexen−1−ol:free

hydroxy−diendiol (I) + hydroxy−trienol:free

−0.4

−0.2

0

alpha−terpineol:free

−5

X2006.08.10

geraniol:free trans geranic acid:free

−10

0.0

X2006.09.21 X2006.10.10 X2006.09.27 X2006.09.13 X2006.09.06 X2006.08.30 X2006.08.24

−0.2

PC 2 (5.63% of variance)

10

nerol:free

0.0 PC 1 (92.43% of variance)

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94 53 23

90 58 20

4−terpineol:bound 6−methyl−5−hepten−2−one:bound cis furan linalool oxide (OxB):bound 3−hydroxy−beta−damascone:bound benzaldehyde:bound cis 3−hexen−1−ol:bound citronellol:bound hydroxy−diendiol (I) + hydroxy−trienol:bound trans 3−hexen−1−ol:bound rose oxide I:bound rose oxide II:bound cis pyran linalool oxide (OxD):bound 3−oxo−alpha−ionol:bound hexanol:bound trans geranic acid:bound trans furan linalool oxide (OxA):bound benzyl alcohol:bound trans 8−hydroxy−linalool:bound hydroxy−diendiol (II):bound cis 8−hydroxy−linalool:bound geraniol:bound linalool:bound nerol:bound alpha−terpineol:bound trans pyran linalool oxide (OxC):bound 2−phenylethanol:bound

0.0

Height 1.2

C

Cluster dendrogram with AU/BP values (%)

au bp edge # 91 44 24

92 38 22

97 73 21

96 83 74 23 93 15 96 11 99 11 19 18 3 17 97 3 81 733 15 9899 199 12100 98 83 1693 4115 98 45 97 1 91 409539 44 58 100 14 13 12 9 11 10 8 7 6 5 4 2 1 3

Distance: correlation Cluster method: average

D −30

−20

−10

0

10

3−hydroxy−beta−damascone:bound

0

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hydroxy−diendiol (I) + hydroxy−trienol:bound X2006.07.31 benzyl alcohol:bound X2006.08.02 6−methyl−5−hepten−2−one:bound X2006.07.27 4−terpineol:bound alpha−terpineol:bound trans pyran linalool oxide (OxC):bound X2006.08.08 benzaldehyde:bound X2006.08.17 citronellol:bound cis pyran linalool oxide (OxD):bound trans furan linalool oxide (OxA):bound X2006.08.10 cis 3−hexen−1−ol:bound trans 8−hydroxy−linalool:bound X2006.08.24 trans 3−hexen−1−ol:bound 3−oxo−alpha−ionol:bound rose oxide II:bound X2006.08.30 cis 8−hydroxy−linalool:boundX2006.09.06 X2006.09.13 X2006.09.21 X2006.09.27 X2006.10.10 rose oxide I:bound geraniol:bound

−10

−0.2

hexanol:bound

nerol:bound

−20

−0.4

hydroxy−diendiol (II):bound

−30

−0.6

PC 2 (5.27% of variance)

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10

cis furan linalool oxide (OxB):bound trans geranic acid:bound 2−phenylethanol:bound

linalool:bound

−0.6

−0.4

−0.2

0.0

PC 1 (93.89% of variance)

0.2

Supplementary Figure S4: Grouping of log2-transformed metabolites analyzed at 13 time points. The outputs of hierarchical clustering with bootstrapping are shown in A (free metabolites) and C (bound metabolites), for which the R/package Pvclust (Suzuki and Shimodaira, 2006) was used with 10,000 resamplings. Two types of p-values are reported: approximately unbiased p-value (AU, calculated with multiscale bootstrap resampling, superior in bias) and bootstrap probability value (BP, calculated by the ordinary bootstrap resampling). Clusters with AU ≥ 95 are indicated by red rectangles. Grey numbers represent the number of edges. The outputs of PCA are shown in B (free metabolites) and D (bound metabolites).

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