Table 1 Attribution of compounds for pre-chemotherapy tumors (DESI-MS imaging acquired in the negative ion mode; attributions were assigned based on high mass accuracy and MS/MS measurements).

From: In situ profiling reveals metabolic alterations in the tumor microenvironment of ovarian cancer after chemotherapy

A. Compounds identified by SAM as relatively more abundant in ER (excellent responders) compared to PR (poor responders) samples. Data were extracted from epithelial regions.
Tentative attribution	Molecular formula	Detected m/z	Mass error (ppm)	SAM score	KEGG ID
Metabolites
Hydroxybutyric acid	C₄H₇O₃	103.0404	−3.0	13.254	C05984
Ubiquinone	C₂₉H₄₁O₄	453.3030	−2.3	18.495	C11378
Fatty acids (FA)
FA 21:1; O	C₂₁H₃₉O₅	371.2807	−1.0	7.452
Monoacylglycerols (MG)
MG 22:2	C₂₅H₄₆O₄Cl	445.3174	−4.2	10.518

B. Compounds identified by SAM as relatively less abundant in ER compared to PR samples. Data were extracted from epithelial regions.
Tentative attribution	Molecular formula	Detected m/z	Mass error (ppm)	SAM score
Metabolites
Taurine	C₂H₆NO₃S	124.0078	−1.7	−10.640
Uridine	C₉H₁₂N₂O₆Cl	279.0385	1.4	−5.833
Fatty acids (FA)
FA 10:0	C₁₀H₁₉O₂	171.1387	2.3	−5.678
FA 12:2	C₁₂H₁₉O₂	195.1394	1.5	−5.146
FA 14:0	C₁₄H₂₇O₂	227.2019	−0.9	−6.750
FA 15:4	C₁₅H₂₁O₂	233.1550	1.3	−6.450
FA 15:0	C₁₅H₂₉O₂	241.2176	1.2	−9.989
FA 16:1	C₁₆H₂₉O₂	253.2179	2.4	−4.239
FA 16:0	C₁₆H₃₁O₂	255.2332	0.8	−9.877
FA 17:1	C₁₇H₃₁O₂	267.2331	0.4	−5.638
FA 17:0	C₁₇H₃₃O₂	269.2488	0.7	−7.161
FA 18:3	C₁₈H₂₉O₂	277.2174	0.4	−7.261
FA 18:2	C₁₈H₃₁O₂	279.2336	2.3	−6.531
FA 18:1	C₁₈H₃₂O₂	281.2493	2.5	−5.851
FA 18:0	C₁₈H₃₅O₂	283.2648	1.9	−9.898
FA 20:3	C₂₀H₃₃O₂	305.2469	−5.6	−4.224
FA 20:2	C₂₀H₃₅O₂	307.2628	−4.9	−7.848
FA 20:1	C₂₀H₃₇O₂	309.2795	2.3	−6.736
FA 20:0	C₂₀H₃₉O₂	311.2954	−0.6	−8.123
FA 18:1	C₁₈H₃₄O₂Cl	317.2256	0.9	−5.735
FA 22:6	C₂₂H₃₁O₂	327.2326	1.2	−4.395
FA 22:3	C₂₂H₃₇O₂	333.2794	1.5	−6.475
FA 22:2	C₂₂H₃₉O₂	335.2957	0.3	−9.145
FA 22:1	C₂₂H₄₁O₂	337.3117	1.5	−6.872
FA 24:2	C₂₄H₄₃O₂	363.3267	−0.6	−9.104
FA 24:1	C₂₄H₄₅O₂	365.3427	0.5	−6.978
FA 24:0	C₂₄H₄₇O₂	367.3586	1.2	−5.353
FA 26:2	C₂₆H₄₇O₂	391.3579	−0.8	−11.433
FA 26:1	C₂₆H₄₉O₂	393.3738	0.0	−10.034
FA 26:0	C₂₆H₅₁O₂	395.3896	0.3	−5.498
Monoacylglycerols (MG)
MG 18:2	C₂₁H₃₈O₄Cl	389.2468	1.0	−9.014
MG 18:1	C₂₁H₄₀O₄Cl	391.2623	0.5	−4.708
MG 20:4	C₂₃H₃₈O₄Cl	413.2467	0.7	−7.177
Ceramides (Cer)
Cer d34:1	C₃₄H₆₇NO₃Cl	572.4797	3.1	−10.403
Cer d42:2	C₄₂H₈₁NO₃Cl	682.5891	2.9	−9.818
Cer d42:1	C₄₂H₈₁NO₃Cl	684.6070	0.4	−4.100
Phosphatidic acids (PA)
PA 34:1	C₃₇H₇₀O₈P	673.4795	−2.8	−5.278
PA 41:6	C₄₄H₇₄O₈P	761.5131	0.5	−4.560
Cardiolipins
CL 72:7	C₈₁H₁₄₂O₁₇P₂	724.4836	−4.3	−7.918
Phosphatidylethanolamines
PE 34:4	C₃₉H₆₉NO₈P	710.4752	−2.0	−4.842
PE 38:4	C₄₃H₇₇NO₈P	766.5383	−12.0	−10.030
Phosphatidylserines (PS)
PS 36:2	C₄₂H₇₇NO₁₀P	786.5284	−0.9	−8.830
PS 36:1	C₄₂H₇₉NO₁₀P	788.5443	−0.5	−7.352
PS 38:4	C₄₄H₇₇NO₁₀P	810.5272	−2.3	−10.043
PS 38:3	C₄₄H₇₉NO₁₀P	812.5430	−2.1	−6.212
PS 40:6	C₄₆H₇₇NO₁₀P	834.5261	−3.6	−6.371
PS 40:4	C₄₆H₈₁NO₁₀P	838.5593	−1.3	−7.859
Phosphatidylinositols
PI 36:4	C₄₅H₇₈O₁₃P	857.5170	−1.9	−6.163
PI 38:5	C₄₇H₈₀O₁₃P	883.5321	−2.4	−4.348
PI 38:4	C₄₇H₈₂O₁₃P	885.5491	−0.9	−8.881

C. Compounds identified by SAM as relatively more abundant in ER compared to PR samples. Data were extracted from stromal regions.
Metabolites
Hydroxybutyric acid	C₄H₇O₃	103.0404	−3.0	18.209
Hexose	C₆H₁₂O₆Cl	215.0327	−0.4	9.5241
Asp-His	C₁₀H₁₃N₄O₅	269.0883	1.8	5.1653
Uridine	C₉H₁₂N₂O₆Cl	279.0385	1.4	5.157
Monoacylglycerols
MG 20:0	C₂₃H₄₆O₄Cl	421.3103	3.1	6.5347
Ceramides
Cer d34:1	C₃₄H₆₇NO₃Cl	572.4797	3.1	10.64
Cer d42:2	C₄₂H₈₁NO₃Cl	682.5891	2.9	8.031
Cer d42:1	C₄₂H₈₃NO₃Cl	684.6081	2.1	8.0668

D. Compounds identified by SAM as relatively less abundant in ER compared to PR samples. Data were extracted from stromal regions.
Metabolites
Succinic acid	C₄H₅O₄	117.0195	−1.4	−5.0948
Taurine	C₂H₆NO₃S	124.0078	0.7	−4.6595
Fatty Acids (FA)
FA 9:1;O	C₉H₁₅O₃	171.1029	1.4	−5.5852
FA 11:1;O	C₁₁H₁₉O₃	199.1344	2.2	−4.4793
FA 16:1	C₁₆H₂₉O₂	253.2179	2.4	−6.796
FA 18:3	C₁₈H₂₉O₂	277.2165	2.9	−5.2488
FA 18:2	C₁₈H₃₁O₂	279.2336	2.3	−7.3715
FA 18:1	C₁₈H₃₂O₂	281.2493	2.5	−7.7215
FA 18:0	C₁₈H₃₅O₂	283.2648	1.9	−4.8951
FA 20:4	C₂₀H₃₁O₂	303.2333	1.1	−7.0052
FA 20:3	C₂₀H₃₃O₂	305.2476	3.3	−9.9855
FA 20:2	C₂₀H₃₅O₂	307.2638	−1.6	−9.4183
FA 20:1	C₂₀H₃₇O₂	309.2795	2.3	−9.1167
FA 22:6	C₂₂H₃₁O₂	327.2326	1.2	−5.0138
FA 22:5	C₂₂H₃₃O₂	329.2477	2.7	−5.781
FA 22:4	C₂₂H₃₅O₂	331.2649	2.0	−10.495
FA 22:3	C₂₂H₃₇O₂	333.2794	1.5	−7.3874
FA 22:2	C₂₂H₃₉O₂	335.2952	1.2	−5.069
FA 22:1	C₂₂H₄₁O₂	337.3117	1.5	−7.3867
FA 24:4	C₂₄H₃₉O₂	359.2947	2.5	−8.9018
FA 24:2	C₂₄H₄₃O₂	363.3262	1.9	−5.7095
FA 24:1	C₂₄H₄₅O₂	365.3427	0.5	−8.6896
FA 24:0	C₂₄H₄₇O₂	367.3586	1.2	−6.4545
Monoacylglycerols (MG)
MG 16:0	C₁₉H₃₈O₄Cl	365.2458	1.6	−4.9891
Phosphatidic acids (PA)
PA 35:2	C₃₈H₇₀O₈P	685.4814	0	−7.2447
PA 35:1	C₃₈H₇₂O₈P	687.497	0	−6.1941
PA 36:2	C₃₉H₇₂O₈P	699.4971	0.1	−7.4984
PA 36:1	C₃₉H₇₄O₈P	701.5126	0.1	−6.2007
PA 37:4	C₄₀H₇₀O₈P	709.4815	0.2	−7.8465
PA 37:3	C₄₀H₇₀O₈P	711.4971	0.1	−9.3891
PA 37:2	C₄₀H₇₄O₈P	713.5129	0.3	−8.9105
PA 38:3	C₄₁H₇₄O₈P	725.5126	−0.1	−7.6253
PA 38:2	C₄₁H₇₆O₈P	727.5278	−0.7	−7.9704
PA 39:5	C₄₂H₇₂O₈P	735.4974	0.5	−7.9133
PA 39:4	C₄₂H₇₄O₈P	737.5126	−0.1	−9.1543

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Table 1 Attribution of compounds for pre-chemotherapy tumors (DESI-MS imaging acquired in the negative ion mode; attributions were assigned based on high mass accuracy and MS/MS measurements).

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