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. Author manuscript; available in PMC: 2024 Sep 1.
Published in final edited form as: Nat Microbiol. 2024 Mar 1;9(3):614–630. doi: 10.1038/s41564-024-01617-w

Extended Data Table 4.

Comparisons of bile acid levels in patients with GVHD and controls in peri-GVHD onset samples.

Bile acid Patients with GVHD N = 581 Control N = 571 p-value2 q-value3 Level of confidence6
UDCA-sulfate4 1,929.0 (287.3, 7,522.3) 15,357.8 (2,357.7, 34,033.4) <0.001 <0.001
β-MCA4 0.3 (0.0, 6.5) 8.1 (2.0, 21.2) <0.001 <0.001
CA-sulfate4 3.9 (0.5, 17.4) 45.2 (6.4, 243.2) <0.001 <0.001
ω-MCA4 28.5 (0.0, 100.8) 115.3 (31.4, 257.2) <0.001 <0.001
γ-MCA5 0.0 (0.0, 136,156.2) 161,338.0 (0.0, 364,832.0) <0.001 0.001
3-oxoCDCA5 0.0 (0.0, 0.0) 69,977.0 (0.0, 712,188.0) <0.001 0.001
CDCA-sulfate4 87.8 (6.6, 742.0) 756.5 (89.9, 3,279.4) <0.001 0.002
3-oxoCA5 26,856.5 (0.0, 386,074.8) 297,807.0 (134,653.0, 1,765,809.0) 0.001 0.004
6α-THBA5 0.0 (0.0, 0.0) 0.0 (0.0, 98,567.0) 0.001 0.004
7-oxoDCA5 0.0 (0.0, 2,538,904.5) 937,617.0 (0.0, 23,199,642.0) <0.001 0.004
7-oxoLCA5 0.0 (0.0, 1,248,594.8) 1,312,422.0 (61,782.0, 9,587,159.0) <0.001 0.004
DCA4 2.5 (0.2, 31.4) 32.8 (4.0, 360.0) 0.001 0.004
cholenic acid5 0.0 (0.0, 0.0) 0.0 (0.0, 72,294.0) 0.002 0.007
LCA-sulfate4 14.1 (2.9, 91.8) 98.6 (9.6, 432.7) 0.002 0.007
CA4 2,443.2 (59.2, 15,819.0) 14,881.8 (374.4, 33,058.8) 0.004 0.011
DCA-sulfate4 0.6 (0.0, 10.5) 17.3 (0.5, 138.9) 0.004 0.011
isoCA5 0.0 (0.0, 217,816.0) 111,039.0 (0.0, 1,769,979.0) 0.005 0.011
isoLCA5 0.0 (0.0, 0.0) 0.0 (0.0, 179,311.0) 0.005 0.011
LCA4 2.8 (0.2, 11.0) 6.8 (2.6, 204.3) 0.004 0.011
3oxoLCA5 0.0 (0.0, 0.0) 0.0 (0.0, 1,953,269.0) 0.007 0.015
isoCDCA5 0.0 (0.0, 94,188.0) 0.0 (0.0, 1,153,771.0) 0.008 0.016
ursocholic acid5 0.0 (0.0, 217,720.2) 234,918.0 (0.0, 1,314,511.0) 0.011 0.023
CDCA4 830.7 (60.4, 3,860.2) 2,903.2 (364.7, 14,684.4) 0.012 0.023
3-oxoDCA5 0.0 (0.0, 0.0) 0.0 (0.0, 169,038.0) 0.026 0.049
GLCA-sulfate4 18.7 (7.6, 70.5) 47.8 (12.2, 107.0) 0.038 0.067
isoDCA5 0.0 (0.0, 0.0) 0.0 (0.0, 1,200,227.0) 0.039 0.067
12-oxoLCA5 0.0 (0.0, 0.0) 0.0 (0.0, 126,673.0) 0.064 0.11
7,12-dioxoLCA5 0.0 (0.0, 0.0) 0.0 (0.0, 55,133.0) 0.092 0.15
Gγ-MCA5 84,721.0 (0.0, 535,719.2) 0.0 (0.0, 322,213.0) 0.10 0.2
GCA4 3,148.5 (244.6, 17,332.4) 532.5 (69.2, 6,453.0) 0.11 0.2
UDCA4 10,716.5 (2,622.0, 29,154.2) 22,632.5 (3,336.6, 46,019.2) 0.2 0.3
GLCA4 0.5 (0.4, 1.1) 0.6 (0.4, 3.7) 0.2 0.3
TUDCA4 422.6 (37.6, 4,278.1) 711.4 (207.0, 5,071.7) 0.2 0.3
TLCA4 0.7 (0.4, 1.6) 1.3 (0.4, 6.1) 0.3 0.4
Tγ-MCA5 0.0 (0.0, 295,257.0) 0.0 (0.0, 901,258.0) 0.5 0.6
TCDCA4 391.9 (22.4, 2,279.0) 312.6 (61.4, 2,281.3) 0.6 0.7
TCA4 1,342.8 (180.1, 5,517.0) 688.7 (84.0, 4,786.7) 0.6 0.7
GCDCA4 982.3 (119.0, 10,338.7) 502.7 (126.5, 5,975.0) 0.6 0.7
TDCA4 1.0 (0.0, 5.7) 1.1 (0.0, 28.5) 0.7 0.8
GUDCA-sulfate4 1,535.2 (97.7, 13,577.0) 1,809.3 (52.7, 13,547.9) 0.7 0.8
GCDCA-sulfate4 177.6 (26.6, 1,201.0) 222.6 (3.7, 1,484.6) 0.8 0.8
GCA-sulfate4 21.2 (4.4, 64.9) 30.7 (1.0, 87.1) 0.8 0.9
GDCA4 4.0 (0.0, 22.5) 2.3 (0.0, 33.0) >0.9 >0.9
GDCA-sulfate4 2.8 (0.2, 18.7) 4.4 (0.0, 21.5) >0.9 >0.9
GUDCA4 3,392.3 (324.6, 26,282.2) 1,973.7 (246.2, 25,565.6) >0.9 >0.9
1

Median (IGR);

2

Wilcoxon rank sum test;

3

False discovery rate correction for multiple testing;

4

Measured in pmol/mg;

5

Measured in AUC,

6

Schymanski, E. L. et al. Identifying Small Molecules via High-Resolution Mass Spectrometry: Communicating Confidence. Environ. Sci. Technol. 48, 2097–2098 (2014).