Data for Urinary Metabolites in IC/PBS Diagnosis (part I) (Study ST000381)

(Analysis AN000615)

Values for each metabolite have been scaled by dividing by the mean across all factors

Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Metabolite	F1	F2	F3	F4	F5	F6	F7	F8	F9	F10	F11	F12	F13	F14	F15	F16	F17	F18	F19	F20	F21	F22	F23	F24	F25	F26	F27	F28	F29	F30	F31	F32	F33	F34	F35	F36	F37	F38	F39	F40	F41	F42	F43	F44	F45	F46	F47	F48	F49	F50	F51	F52	F53	F54	F55	F56	F57	F58	F59	F60	F61	F62	F63	F64	F65	F66	F67	F68	F69	F70	F71	F72	F73	F74	F75	F76	F77	F78	F79	F80	F81	F82	F83	F84	F85	F86	F87	F88	F89	F90	F91	F92
1,2-anhydro-myo-inositol NIST	0.9806	0.9378	1.0517	0.9334	1.6503	0.3575	1.1933	1.1826	0.4695	0.5633	0.4469	0.7150	0.4532	0.3418	0.9359	1.0077	0.7370	1.1304	0.6074	1.3091	1.0706	0.4324	1.1512	0.4368	1.5559	0.8931	0.5476	8.3653	0.5293	0.6111	1.0662	1.5565	0.9328	1.4520	1.9996	0.9573	0.8705	0.9573	0.7100	0.4393	1.7170	0.7729	0.8201	1.0844	0.7389	1.1008	1.4023	0.8660	0.5394	0.5897	0.3984	0.7748	0.8805	0.7515	1.4350	0.6923	0.9265	0.9926	0.6451	0.4135	1.4923	0.6395	0.7087	0.5564	0.6690	0.5897	0.5438	0.6785	3.0601	2.2425	1.0712	0.5067	1.1134	0.5765	0.7433	1.3947	0.8214	1.2959	0.6332	0.5935	0.9649	0.8692	0.6105	0.6892	0.9189	1.3129	1.3557	0.5243	0.8295	1.1512	0.7358	1.0265
1,2-cyclohexanedione	0.9772	0.8874	1.3125	1.5908	0.4541	0.1558	1.4401	1.3786	0.8495	1.2925	1.0751	1.4357	0.1922	0.6856	1.7725	0.9163	1.1997	1.0566	0.8132	1.5819	0.7998	0.8718	0.6945	0.1684	0.3049	0.1937	1.1040	0.7909	1.1248	1.1500	0.2397	0.3383	1.3600	0.3695	0.5936	1.2836	1.1834	2.9782	0.1209	1.0810	0.9289	0.8303	0.2167	1.1085	1.2821	1.5232	1.6486	1.2220	1.7599	1.3533	0.7598	1.5166	0.2701	1.2561	0.7791	1.0380	1.3385	1.3986	0.2152	0.5468	0.3509	1.0046	1.4795	1.6954	0.9067	1.1434	0.8295	1.2131	0.3806	0.2397	1.9358	1.0959	0.6195	1.3133	0.8369	1.4424	1.0224	0.4251	1.0098	0.9156	1.1790	0.3903	2.0812	1.2250	1.5863	0.2463	1.9996	0.8696	1.3904	0.2055	1.1033	1.0528
1,2-dihydroxycylohexane NIST	0.5968	0.5745	0.6135	0.8856	0.6107	0.5182	0.5578	0.5273	0.8130	0.6579	0.8453	1.5998	0.6228	0.5676	1.1619	0.5989	0.8745	1.0695	1.0507	0.5919	0.4664	0.5161	1.1511	0.5168	0.4960	0.8105	0.7567	0.6267	0.9426	0.8272	1.5592	1.8623	0.7125	1.0180	1.9898	2.7638	0.5401	2.1056	1.1511	0.7528	1.6638	1.2617	1.1105	1.1112	0.8686	1.4653	0.9249	2.7364	1.4028	0.2381	1.3621	1.0955	1.2624	0.8029	1.6641	0.4650	0.8116	1.4726	0.9489	0.9489	0.5220	2.5550	2.8744	0.6062	1.6742	0.4584	0.6423	0.3507	1.2624	1.1713	1.5964	0.7306	0.5957	1.1449	0.7636	0.4605	1.1915	1.0159	0.9631	0.9082	0.7351	0.5711	0.7184	0.7268	0.4067	1.4500	0.7615	1.2613	0.9836	1.1219	0.5175	0.7382
1,5-anhydroglucitol	0.8720	1.3066	2.9500	1.3591	1.5573	1.8265	0.4781	1.5820	0.3488	1.2772	1.3730	0.2854	0.8634	0.6421	1.0442	1.5238	1.2965	1.1278	2.2687	0.9834	1.2936	8.8769	0.0491	0.0829	1.9767	2.9271	0.2064	0.6428	0.5302	0.2426	0.8413	1.2237	0.2115	0.3388	1.5773	0.5147	2.4502	0.3657	1.8423	0.3612	0.1133	0.6368	0.3513	0.3973	1.4820	0.2561	0.3316	0.0290	1.3192	0.9703	0.7773	0.4208	1.0240	0.3791	0.1179	0.4143	1.9081	1.9611	1.8616	0.4343	0.1822	0.0593	0.1390	0.8889	0.3139	0.8643	0.2159	0.0893	0.6876	2.2056	0.1797	0.6574	1.4126	1.1395	0.2952	0.3302	0.1445	0.2570	6.6377	0.2661	0.2429	0.7210	1.1971	0.2026	1.1419	0.3817	0.9474	0.7443	0.3610	0.3549	0.2753	1.7581
1-kestose	0.2915	0.7872	1.2245	0.2624	1.2488	2.2011	0.1944	0.4956	0.7094	0.2478	2.1671	0.1749	0.2089	0.3207	0.5393	0.3644	1.9873	0.6657	1.3411	0.3936	0.9572	0.3158	0.0680	0.2429	1.0204	0.3450	0.5393	0.3693	1.3265	0.5977	0.6074	1.5986	1.0495	3.1875	0.7386	0.5636	0.9086	0.3547	0.2770	0.2041	0.1361	0.6025	0.3984	0.4470	0.4227	0.3936	2.5218	0.3887	0.3401	0.4810	0.3353	0.7386	0.4470	0.6462	21.0102	0.7240	0.4373	0.7872	0.5491	1.0107	5.0193	0.4519	0.8698	0.1409	0.3547	1.0884	1.5646	0.8746	0.2867	1.4188	1.2147	0.8698	1.6909	0.4130	0.5248	0.4567	0.5296	0.2575	3.3624	0.7774	0.6948	0.3984	0.2478	0.2332	0.5005	0.2041	0.5248	0.0729	0.2818	1.6763	0.9669	0.1166
1-methyladenosine	0.4593	0.8094	0.9989	0.9128	1.3175	0.5568	0.8152	1.2515	0.5368	0.4478	0.3674	0.7405	0.3760	0.3272	0.4392	1.8370	0.7405	0.8496	0.7377	1.3950	1.8916	0.2382	1.4524	0.4736	1.0391	1.0792	0.8611	1.7136	0.4679	0.8755	1.0046	1.6878	0.9702	1.1280	1.5184	0.8267	1.7767	1.2228	1.0821	0.3645	1.3720	0.4018	0.6745	1.0419	0.7463	1.2773	1.4983	0.9013	1.1280	1.2055	0.7147	1.2400	1.1481	1.9203	4.2223	0.4105	1.5213	1.3003	0.2870	0.2842	1.5012	0.3243	0.7348	0.9185	0.7032	1.4380	0.5827	0.1062	0.6688	0.6889	0.5999	0.6056	1.1108	1.3548	1.4868	0.7980	1.4954	0.7319	0.3559	0.7606	0.7004	2.5632	0.7721	0.4593	0.7951	1.1022	1.5500	0.3157	4.3026	0.7951	0.4593	0.3330
1-monopalmitin	0.2336	0.6377	0.5413	0.6970	0.2966	0.5116	0.4189	0.6525	0.5042	0.4115	5.9393	0.3559	0.3522	0.5339	0.9713	0.4078	0.4115	0.8231	0.3633	6.3805	0.7563	0.7378	0.6451	0.5339	0.3745	0.2039	0.7415	2.1503	1.0603	2.5544	0.2855	5.4091	0.1891	0.6748	0.9899	0.4708	2.4803	0.2929	0.2595	0.5005	0.3300	0.4449	1.7091	0.2595	2.2467	0.6377	0.2892	0.1557	0.3151	0.2929	0.2781	0.6673	0.2855	0.3337	3.0772	0.4708	2.1132	4.0633	0.2002	0.5227	0.5079	0.1631	0.6451	0.3374	0.4820	2.6137	1.6016	3.7816	0.3633	2.7806	2.4766	0.1780	0.7823	2.9956	0.4301	0.2669	0.3707	0.2632	0.3040	0.6451	0.3448	1.9130	0.8750	0.1631	1.6758	0.6414	0.6266	0.2929	0.5450	0.4004	0.5561	0.5302
2,3-dihydroxybutanoic acid NIST	1.5277	1.4616	0.6795	0.7910	1.1243	0.7743	1.1700	0.2496	0.5152	0.9526	0.5421	1.0162	0.6054	0.5118	0.6672	2.7088	1.8214	0.5093	0.7589	1.2247	2.0083	0.4411	2.2693	0.7036	0.8791	1.3850	0.5047	3.9533	0.8231	0.5365	0.6931	1.1821	2.3431	1.3130	2.1065	1.1851	1.4187	0.8321	0.7571	0.6752	0.8179	0.5640	1.7976	0.7583	0.6774	1.8999	2.9788	0.9103	0.4713	0.7132	0.3586	0.5470	0.5671	0.8704	1.0783	0.9544	0.7938	0.3895	0.8352	0.8525	1.4980	0.7055	1.2340	0.8528	0.5844	0.6270	0.4340	1.1011	0.6916	1.3631	0.4232	0.3453	1.5926	0.8707	0.6122	1.4727	0.6483	0.8584	0.5535	0.3747	0.4930	0.7357	0.3984	0.9208	0.7271	2.1068	2.8009	0.8216	0.5331	0.6020	0.2091	0.3515
2,5-dihydroxypyrazine NIST	0.4456	0.6366	0.7003	0.5457	1.0459	0.2092	0.8913	1.1823	0.9731	0.3820	1.7643	0.9095	0.5457	0.6548	0.6639	0.8822	0.5366	0.8185	0.9913	0.4274	0.8094	0.6366	2.5283	0.5093	0.3820	0.6730	1.3551	0.3001	1.4551	0.4002	1.2459	1.4824	0.6639	1.4187	5.5931	0.8094	0.8276	1.3460	0.4638	0.2728	1.1368	0.9095	1.1914	1.0550	0.5002	3.0921	1.2369	2.5828	1.0277	0.1728	0.9367	0.5184	1.0004	0.6093	1.4278	0.4093	0.9640	0.7367	0.8731	0.7457	0.3365	2.3282	1.9735	0.5002	1.4915	0.4638	0.9185	3.5650	1.6097	0.7276	1.4733	0.5093	0.3911	0.3547	0.5184	0.7730	1.1914	0.8549	0.9913	1.0004	0.6457	1.0277	0.9276	0.3183	0.7457	1.7552	0.9276	1.3824	0.8003	0.3911	0.7821	0.8185
2,8-dihydroxyquinoline	0.5692	0.8976	1.1122	1.1341	2.7235	0.7115	1.5785	1.3486	0.9896	0.7750	0.4510	0.7903	0.3393	0.5189	0.9502	1.1779	0.5648	1.5216	0.5079	1.2545	1.2676	0.7356	1.6595	0.7663	1.9419	1.8150	0.5627	0.7750	0.8932	0.6590	1.3749	1.7974	0.9173	2.5331	1.6595	1.0377	1.0574	1.3333	0.6261	0.3021	0.8451	0.3875	0.9392	1.3858	1.0268	1.1012	1.4778	0.8757	0.8516	0.8385	0.6086	0.6502	1.0312	0.7816	0.1817	0.6393	1.0881	1.4055	1.2939	0.4379	1.5435	0.7290	0.8757	1.0662	0.9064	0.5955	0.2452	3.0848	2.0974	1.4603	0.8889	0.3328	1.2611	0.8560	0.1357	1.1866	0.4466	1.3683	0.1204	0.2583	0.8079	1.1166	0.6918	0.8188	0.2890	0.8582	1.3027	0.4466	1.1800	1.3596	0.4926	1.6989
2-deoxyerythritol	2.7150	0.4283	0.6403	1.9059	0.2897	1.2418	0.5525	0.2065	0.8633	0.2489	0.0939	0.2421	0.2374	0.4019	0.2531	1.5565	2.7579	1.8249	0.2112	0.4103	0.4606	0.2422	0.1489	0.1810	2.2787	0.6301	0.1557	0.2231	1.3784	0.8878	1.3914	0.2171	0.2728	0.4318	0.4032	3.8036	0.3054	2.2998	0.2920	0.4885	0.4735	0.6945	0.4549	0.3588	3.1687	0.2100	0.2515	0.4216	2.9115	0.4464	1.6499	2.6804	0.4362	0.5860	2.2534	0.7841	3.0573	3.3963	0.2769	0.2752	0.3378	2.7308	0.4593	0.5651	0.5198	0.3425	0.2213	0.3219	0.1944	0.4201	1.8969	0.2640	0.4468	0.3641	0.5116	0.2799	2.3102	0.4849	4.4971	0.3297	0.2647	0.5250	0.3006	2.4705	3.1487	1.0165	0.3483	0.7451	2.5456	1.9508	2.6898	0.1358
2-deoxytetronic acid	0.8421	1.0997	1.0082	0.9070	4.8014	1.0300	0.8817	0.6859	0.4527	0.7957	0.4410	0.6946	0.6698	0.4908	1.3654	1.5597	1.3684	1.2806	0.5979	1.1706	1.5878	0.5888	1.9261	0.8337	1.4048	1.0441	0.6331	0.8820	0.5198	0.8196	0.8186	1.0025	1.4873	1.3646	1.5629	0.9742	0.7018	0.9588	0.5615	0.8299	0.9211	1.0412	1.2848	1.7109	0.8052	0.9442	1.4132	1.0302	1.3845	1.1282	0.2950	0.7565	1.3468	0.8223	1.2129	0.8465	1.7782	0.6923	1.1024	0.6891	1.1031	0.9705	0.5890	1.1577	0.5437	0.8207	1.0189	1.1881	1.0619	1.5354	0.9693	0.6980	1.0255	0.7757	0.6106	0.9048	0.6750	0.9180	0.8109	0.4537	0.8590	1.1284	0.8473	0.1411	0.9993	1.0164	1.2437	1.0427	0.6544	0.8845	0.4732	1.0290
2-hydroxy-2-methylbutanoic acid	0.7316	1.1865	0.6488	0.7419	0.7703	1.7061	1.2408	0.5765	2.1042	1.9904	1.2486	0.1784	1.2744	0.5661	1.3054	0.6773	0.3231	0.3516	2.7970	1.0081	0.2559	1.4941	1.3959	0.6126	0.6256	0.3955	1.6337	1.1555	1.5329	1.3442	0.5403	0.5015	0.2818	0.5739	0.4550	0.6824	0.8194	0.6488	1.1684	0.5118	1.0521	2.2567	1.7914	0.3464	2.3110	0.4162	0.3154	0.2068	1.6105	1.1503	0.1629	0.5041	0.5920	2.3601	2.4196	2.3420	0.4317	0.6075	0.3593	0.1551	2.5514	0.2843	0.4860	0.3180	0.3877	0.3360	1.9543	0.3645	0.6178	0.9099	1.5536	1.8560	0.1086	0.9435	1.1632	0.1499	1.5458	0.1370	2.1094	2.1559	1.0831	0.1292	1.0495	0.9099	1.9413	0.3774	0.7083	0.1163	0.5118	1.1167	0.3826	4.2937
2-hydroxybutanoic acid	0.3282	0.3562	3.2620	2.5385	1.4309	1.3588	2.2234	2.2724	0.4813	1.6410	0.4343	0.5233	0.1061	0.3172	0.5934	0.4963	0.8435	1.4259	1.6160	0.2472	0.6444	2.3814	1.8531	3.0158	1.2988	3.4301	1.4889	0.7304	1.7781	0.4573	0.3942	3.9414	3.2190	1.9062	0.3602	0.3062	0.9556	0.2922	0.6054	0.6894	0.6604	0.4022	0.3312	0.4273	0.4703	0.3432	0.3482	1.2388	0.4573	1.5509	0.1801	0.7114	0.8935	2.4715	0.3712	0.3992	0.3682	0.4243	1.5890	0.2421	1.4509	0.3102	1.3948	0.9526	0.3342	2.2404	0.9686	0.7865	1.1417	1.3068	0.4353	0.3232	0.3662	3.2200	0.4813	2.2073	0.4933	0.1851	0.9916	0.5023	0.2211	0.1551	0.3332	0.5273	0.5483	0.1221	0.5173	1.5610	0.3082	0.8385	0.0790	0.5723
2-hydroxyglutaric acid	0.4017	0.1705	0.6109	0.9262	0.9262	0.4926	1.6219	0.8398	0.2137	2.1434	0.2751	0.9444	0.9936	0.5737	0.4563	1.6485	0.6495	0.7215	0.6109	0.9603	1.1361	0.4782	1.5242	0.6503	0.8299	0.9087	0.5510	0.7071	0.8041	1.0459	0.9027	0.8890	0.6283	1.3999	2.4753	0.4904	1.3354	1.1725	0.6177	0.5844	1.1475	1.8341	1.2680	3.4023	0.7094	1.3612	0.9989	0.7124	0.9504	0.5366	0.8519	0.9125	0.6541	0.7420	2.0683	1.5173	0.9754	1.1679	0.5775	0.8981	0.9709	1.2725	0.4146	0.8542	0.6859	0.9671	1.0732	3.0529	1.4150	1.3006	0.7147	0.7488	1.6598	0.6230	1.2127	1.7349	1.2142	1.7030	0.7594	0.5525	0.7238	0.7693	0.3358	1.1975	1.0990	0.5995	0.9610	0.8951	0.5783	1.5393	0.4820	1.2915
2-hydroxyhippuric acid	0.0593	0.0621	0.1609	0.0380	0.0448	0.1854	0.0293	3.7511	0.0284	0.0417	0.0353	0.0347	0.0962	0.0885	1.2443	0.0528	26.7453	2.8683	4.5913	0.5426	0.0487	0.1103	0.0683	0.0587	1.7883	0.0754	0.3174	0.0588	0.1087	0.0258	0.0525	8.0887	0.1236	0.1349	0.1225	0.3683	0.0239	0.4994	0.0350	0.0525	0.0353	0.0222	0.1775	0.0170	0.0248	0.0558	0.0757	0.0381	0.0243	0.0937	0.0239	0.0394	0.0566	0.1319	3.9572	0.0256	0.0458	0.1233	0.1094	0.0225	0.0993	0.0212	0.0222	0.0485	0.0373	0.0521	0.0269	0.0677	1.1381	0.0323	0.0345	0.1294	0.0190	0.0306	0.0415	0.0456	0.0456	0.0720	0.0222	0.0909	0.0188	0.0373	17.1092	0.0284	0.0287	0.0683	0.0351	0.1330	14.3427	0.0724	0.0376	0.0491
2-hydroxyvaleric acid	0.2374	0.1597	0.6546	0.2291	0.5946	1.7720	1.8412	0.2053	0.8487	1.5510	0.1017	0.4031	2.5222	0.7034	0.1029	0.5601	0.3970	0.1974	0.8203	0.7642	0.4735	0.6283	1.4484	0.6021	0.1920	0.6037	0.3625	0.3809	0.4778	2.0217	0.0698	0.4021	1.7320	0.6629	0.4394	0.1486	1.5203	0.3092	1.0036	0.3104	1.1043	3.4705	1.3620	1.1856	1.2559	1.0365	1.1295	1.2549	1.8931	1.7718	0.1013	1.7332	0.4519	2.9998	1.0552	3.2002	0.2339	0.4483	0.3191	0.2081	2.7099	0.2406	0.3910	0.8469	0.3151	0.3351	3.8863	0.2523	0.4441	0.8449	1.9631	1.5092	0.8574	0.1720	1.4004	0.4083	1.4482	0.1219	1.5695	2.5347	0.8762	0.5617	0.9143	1.3164	2.7812	0.7553	1.4924	0.1237	0.5339	0.9071	1.8358	2.9810
2-isopropylmalic acid	4.1626	1.2291	6.4040	0.4287	0.5371	0.6094	0.5423	1.0174	0.5784	0.2479	0.8108	0.0362	0.5888	13.5671	1.9264	0.2944	0.3822	0.3873	3.2175	0.8883	0.5268	9.2702	0.1239	0.3305	0.5216	2.0141	0.8935	0.1549	3.0161	0.6146	0.6456	0.3409	0.1756	1.0536	0.2582	0.5888	0.6146	0.1239	0.7230	0.2376	1.4151	0.3822	0.5164	0.2066	0.2531	0.0465	0.5164	0.2169	0.2479	1.5029	0.2634	0.4958	0.2324	0.4080	2.0710	0.2686	0.2479	0.5319	1.0949	0.4338	0.6765	1.1568	0.2169	0.3718	0.4751	0.5629	0.4080	1.3169	0.5578	1.1259	0.2944	0.1704	0.5578	0.7127	0.7334	0.1601	0.7643	0.8005	0.5423	0.5268	2.0348	1.0742	0.4751	0.2582	0.8470	1.7869	0.1963	0.5268	0.5888	0.2686	0.1756	0.2014
3-(3-hydroxyphenyl)-3-hydroxypropionic acid NIST	0.2670	0.3896	1.0445	0.5719	1.0549	0.9058	1.0555	2.8601	0.4416	1.6859	0.2965	2.5963	1.4953	0.0283	1.6292	1.6846	3.3872	0.1402	0.2963	7.6830	2.6270	1.3296	0.0037	0.0046	0.6351	0.8505	0.4528	0.5404	0.5826	2.3862	0.0448	0.0035	1.2298	0.0032	0.1860	1.2755	0.0398	0.9461	0.3987	0.0190	3.2119	0.0291	0.7015	2.3941	0.6891	3.5174	1.4174	3.9607	2.2311	0.1477	0.0598	0.5483	0.4191	1.3479	0.0053	0.4643	0.7671	0.1227	0.5161	0.3974	0.0711	0.0757	0.6849	2.9325	0.2646	0.2169	2.5815	0.0052	0.1864	0.8620	0.3807	0.0347	1.0710	0.0191	2.9319	0.3614	3.1256	0.7755	0.1634	0.1095	0.5134	1.2324	0.8075	1.1062	0.0456	1.0114	2.9555	0.4064	0.0717	0.0819	0.8764	0.0175
3-(3-hydroxyphenyl)propionic acid	0.4157	0.3437	0.1359	0.6943	1.0883	2.5882	1.1344	0.9062	1.1032	4.2294	2.5474	1.9211	4.0962	0.3628	2.5854	0.5462	3.9142	0.2242	1.1738	5.2687	2.3803	4.1085	0.0829	0.1413	0.6983	1.9985	2.2539	0.5122	2.0977	0.6494	0.0951	0.3030	0.3560	0.0503	0.0747	0.8600	0.1046	0.3125	1.1698	0.2554	2.4360	0.0937	1.2526	0.5394	0.7554	0.3546	0.4864	1.7037	1.4972	0.1291	0.0910	0.2310	0.3220	0.6861	0.1005	0.3451	0.2065	0.2147	1.5135	0.3695	0.1603	0.1413	0.8763	0.9225	0.3682	0.1848	3.5392	0.2187	0.2595	0.8777	0.3628	0.1984	0.2228	0.2065	1.7105	0.1386	1.8871	0.0530	0.3818	0.7690	0.2337	0.6915	0.6644	0.5380	0.3437	1.3124	0.5869	0.1956	0.1318	5.9942	0.6209	0.0965
3,4-dihydroxycinnamic acid	0.3604	0.5187	0.6593	0.6461	1.3274	2.9537	0.4527	1.0549	1.4856	0.8615	3.0504	0.5011	0.6285	1.1560	1.6702	0.6505	1.7669	0.5802	1.1912	0.3956	1.1955	4.0130	1.7669	0.5626	1.6175	0.4395	0.5714	0.2593	4.7866	0.0791	0.8088	1.3274	0.4088	0.6769	0.9230	0.7736	0.1231	1.1076	0.5143	2.2109	0.4615	0.4747	0.7077	0.4967	0.3868	0.4439	1.6966	0.1714	2.4219	0.5758	0.1450	0.9011	3.2394	0.4439	0.5450	0.2593	0.4088	0.4264	0.4351	0.5011	0.3472	1.1164	0.1143	0.7780	0.6373	0.4879	0.5011	0.8219	1.1076	0.4659	0.5099	0.3253	2.5010	0.8175	0.6285	0.3604	1.0197	1.5692	1.5032	0.6945	0.6022	0.2637	4.0877	0.1802	2.1669	0.2198	0.4439	0.6198	3.8855	1.1912	0.1890	0.6241
3,4-dihydroxyhydrocinnamic acid NIST	0.4497	0.1829	0.1829	0.4579	1.4899	2.7963	0.4464	1.9599	0.4179	1.1388	7.8646	1.3245	0.7274	0.2103	0.4010	0.0876	0.5308	0.2750	0.6436	0.5521	0.1819	0.5850	0.6776	0.0696	0.6431	0.2991	1.9456	0.2980	0.8167	0.1972	0.6469	0.1632	1.0144	1.0500	2.1538	1.9390	1.0528	4.5858	0.4267	6.9461	0.6058	1.0966	2.4654	0.6518	1.1673	1.1766	2.4118	0.1704	0.1599	0.1326	0.3040	1.9982	0.7630	0.5565	0.3659	1.7227	0.5034	0.5960	0.2799	0.1693	0.8627	0.1386	0.3270	1.6131	1.3677	0.4196	0.1342	4.6395	0.3654	0.5132	0.8227	0.0405	0.1786	0.4859	0.4021	1.2297	0.5724	4.2506	0.1950	0.3073	1.0281	0.1254	1.8010	1.5436	0.2706	0.5954	0.6557	0.3467	0.9000	0.2443	0.3473	0.1473
3,4-dihydroxyphenylacetic acid	0.9023	1.2137	2.6379	0.8288	1.8817	0.8352	2.8850	0.9243	0.7038	0.6119	1.3580	1.2321	0.5182	1.2340	0.6422	0.8049	1.2560	1.3139	1.6024	1.0612	0.5788	0.9243	0.7157	0.4190	1.3268	1.5519	0.7277	0.8425	3.9224	0.4392	1.0649	1.5849	0.6680	1.2808	1.5399	1.0144	0.7102	2.3953	0.8637	1.2257	0.9363	0.1112	2.7371	1.3580	0.7553	1.2836	1.6024	0.5540	0.2472	0.5844	0.6744	0.6138	0.8150	0.5081	0.3041	0.5026	0.3868	0.8664	0.6818	0.6689	2.1169	0.6863	1.7540	0.4548	1.1899	0.7387	0.5320	0.3850	0.7497	0.7185	0.7516	0.2729	1.1081	0.6266	0.3804	1.3203	0.6772	1.2183	0.2600	0.3482	1.2183	1.0125	0.6542	0.5035	0.2205	2.9687	1.4416	0.7286	0.6220	1.0833	0.4493	0.3730
3-aminoisobutyric acid	0.0369	0.2166	0.1437	0.0286	0.3248	0.0406	0.1481	0.0214	0.0198	0.1294	0.0412	0.0876	0.1264	0.0675	0.0668	0.2831	1.0159	0.1479	0.0866	0.0269	0.1439	0.0511	1.8062	0.1877	0.0846	0.0845	0.0572	0.0778	0.0532	2.2073	0.2368	1.0517	7.2871	0.2825	0.2184	0.0817	3.9530	0.1165	3.2524	0.1378	2.5583	0.2489	2.3304	3.8343	0.1051	3.2372	0.2412	5.1974	0.5684	2.6189	0.1817	7.6247	0.0604	0.2196	0.6582	0.2121	0.4055	0.1273	0.0342	1.0532	0.4339	0.1957	0.4500	2.0207	0.2846	0.4240	2.4459	0.0714	0.0687	0.7827	0.1090	0.1348	4.7306	0.4499	0.0442	0.8591	0.0499	0.0473	0.0906	0.1476	0.2191	1.5326	0.2822	3.2495	0.1879	2.6344	3.4842	0.1378	0.8669	0.4078	7.0586	2.1501
3-hydroxy-3-(4^-hydroxy-3^-methoxyphenyl)propionic acid NIST	0.2576	0.0917	0.1963	2.2247	0.4420	0.8630	0.1011	1.0648	1.5685	0.3418	1.9198	0.3423	0.1565	0.0847	0.3577	0.0254	0.3274	0.1131	0.1948	7.8176	0.2367	0.2446	0.0095	0.0389	3.5491	0.0493	0.2935	0.0772	0.4365	0.2706	0.1091	0.1186	1.8630	0.3996	0.0553	1.1644	0.2696	3.0423	0.0917	1.1719	3.8968	0.4365	0.9447	10.1738	0.8894	8.8146	4.2391	3.4215	0.2940	0.3727	0.2880	1.2008	0.4574	0.4106	0.8311	0.0319	0.7010	0.5496	0.5830	0.0862	0.2880	0.1659	0.0478	0.2885	0.1739	0.4320	0.0952	1.5934	0.1460	0.2765	0.0209	0.0409	0.1540	0.1819	1.9367	0.0787	2.1410	7.3079	0.1365	0.0453	0.2576	0.1709	0.7389	0.3239	0.1550	0.3303	2.8186	0.1006	0.5526	0.0339	0.2257	0.1365
3-hydroxy-3-methylglutaric acid	0.4768	0.7381	0.8368	0.7395	1.0592	0.6492	0.6742	1.7320	0.3183	0.4823	0.5171	0.6825	0.5199	0.7812	0.6756	1.3470	1.7098	1.1565	0.5171	0.3100	1.5193	1.5513	2.8829	0.6325	0.8716	1.0940	0.4170	1.0453	0.9994	0.9299	1.9238	1.3428	1.0314	0.8354	1.3066	1.1009	0.1237	0.8590	9.0269	0.2961	0.1154	0.6380	0.9021	1.4582	0.3920	1.1051	1.2010	0.9091	0.5866	0.7270	0.4295	0.9703	1.2052	1.0898	1.8390	0.3795	1.0467	0.5630	0.7743	0.8243	1.0453	1.2149	0.7534	0.4309	0.7312	1.0175	0.7979	1.0217	0.9452	1.0300	0.7895	0.5491	2.2171	0.7937	0.7131	0.8493	0.8021	0.8354	0.7298	0.2641	0.8521	1.1968	0.9675	0.8201	0.9536	0.9480	1.1718	1.3331	0.6978	1.0022	0.4615	1.1954
3-hydroxyphenylacetic acid	0.1436	1.2771	1.1596	0.7339	0.1973	2.5759	2.3619	0.5482	0.5620	1.0624	0.4881	1.7071	0.5656	0.5258	0.1849	0.1378	1.8993	1.3982	3.7623	1.1618	1.3336	2.4294	0.1508	0.1356	1.9225	0.7440	1.5244	0.0994	2.4925	0.3865	3.5237	0.3133	0.9116	0.2328	0.3082	0.1617	2.8268	2.6622	0.5569	0.0812	3.5360	0.6012	1.9471	1.6469	0.1313	0.8289	0.7042	2.5208	0.9587	1.3271	1.2850	0.1414	0.6947	2.1676	0.1523	0.6128	0.1617	0.2089	0.2009	0.6135	0.6215	0.7469	1.4221	1.0914	0.2241	0.0972	0.8224	0.2560	0.2161	0.5656	0.0994	0.2661	0.4590	0.1646	0.7767	0.3713	0.8898	0.1255	6.5485	0.6200	0.1320	1.3866	2.2060	0.0957	0.1588	1.1973	2.3286	0.1327	0.1987	1.2858	0.5091	0.2937
3-hydroxypropionic acid	1.0905	0.8658	0.2032	0.4789	0.3414	0.4329	0.4243	0.4808	0.6595	0.4869	1.6910	0.4894	1.4902	0.7215	0.6380	5.8252	0.7202	0.3555	0.8173	0.3537	0.4967	0.5919	0.6109	0.5858	0.3334	0.5231	0.6337	0.3979	0.6570	1.7051	0.5422	0.4249	1.6652	0.9437	0.8719	0.6840	0.3709	0.8197	1.4104	1.1832	1.1415	1.5492	2.7747	2.0318	1.5258	3.3771	1.1525	0.8713	2.6495	1.3128	0.2260	0.2788	0.9118	1.0751	0.6914	0.9996	0.9487	0.8387	0.4906	0.4728	0.9536	1.0942	0.3684	1.1157	0.4894	1.2864	1.1924	2.0852	1.2409	0.7945	0.7301	0.7227	0.5446	0.7374	2.0342	0.5778	2.0533	0.5495	0.8737	1.3189	0.9499	0.9038	0.6625	0.5766	0.6711	4.2343	0.5680	1.4773	0.2419	0.5379	0.4286	0.6478
3-ureidopropionate	0.1946	0.7919	0.9141	1.0317	0.7376	1.0181	0.9141	0.4616	0.6833	0.7874	0.5973	0.6878	0.4570	0.8688	2.1585	0.6561	0.8009	0.5294	0.8552	1.4661	0.6561	0.5656	2.1585	0.8100	1.2580	0.6245	0.4525	0.2082	1.6471	1.3349	1.1132	0.5204	0.7919	0.6652	1.5204	1.1720	0.6199	2.8418	1.4661	0.3892	0.4570	1.2897	0.4073	1.4435	1.1449	0.8914	0.9367	1.0000	0.5837	0.8914	0.6697	1.5340	1.4797	0.6561	1.1177	0.8326	1.1132	1.7603	0.5430	0.6652	0.8779	0.8507	0.8009	1.5657	2.0046	0.9231	0.8779	1.7014	0.7919	2.0544	0.6742	0.5023	2.1630	1.1901	0.9684	1.0860	0.8145	0.5023	0.6833	1.4254	1.3032	0.9955	1.6969	0.8914	0.5385	0.9819	0.3530	0.6380	1.3575	1.2082	0.6245	2.1087
4-aminobutyric acid	0.8719	0.6047	1.0125	0.9844	1.6032	2.0251	0.6610	1.4344	0.9844	0.7172	2.3766	0.6750	0.9141	0.9422	1.7297	0.6610	1.3500	1.0547	1.3782	1.2797	0.4781	1.0969	1.4625	1.1813	1.2375	2.5595	1.7860	0.7172	2.6017	0.7172	0.5485	0.5766	0.7313	1.1672	1.0688	1.2516	0.8157	0.8016	1.1391	1.3079	0.7172	0.8438	1.4485	0.6610	1.0547	1.2516	0.8016	0.9141	0.7594	0.6610	0.6047	1.1532	1.4485	0.3094	0.6750	0.7453	1.0547	2.1516	1.2938	0.2953	0.6891	1.0688	1.6313	0.7172	0.4360	0.6188	0.8860	0.9985	0.9703	0.5203	0.5485	0.9985	0.7031	0.4219	0.4360	0.7313	0.8157	0.6750	0.9844	2.2923	0.9844	0.9422	1.0125	0.6469	0.4500	0.8578	1.7579	0.3797	0.6328	0.6891	0.9422	0.2109
4-hydroxybenzoate	0.2000	0.3053	0.5453	1.0738	0.5822	1.0728	1.4118	1.9687	0.8749	0.6264	0.9349	1.0359	0.9159	1.6466	0.7927	1.0602	1.3339	0.3822	0.9980	3.9511	0.5464	2.0940	1.4107	0.5632	1.0402	2.6846	3.2226	1.1686	1.4707	1.5866	0.6769	1.3518	1.1223	0.6696	0.1242	1.0770	1.2307	0.9549	0.7696	0.6801	3.8700	1.8529	0.5443	0.7296	0.8485	0.8749	1.0117	1.1886	1.1296	0.3737	0.3179	0.0484	0.5569	1.2865	0.6022	0.9665	0.4306	0.7991	0.6117	0.3095	2.5772	0.7117	1.0549	0.8117	0.4674	0.6022	1.0423	0.7654	0.3106	0.6096	1.3739	0.4969	0.1990	0.6475	1.7845	0.7938	1.6402	0.4316	0.7980	0.8717	0.7169	0.1821	0.6327	0.1116	2.3730	1.6381	1.2118	0.4895	0.5127	0.3358	0.8454	0.4495
4-hydroxyhippuric acid NIST	0.2965	0.2058	2.2667	3.5803	1.2845	0.5305	0.7651	0.8744	2.0329	0.4386	1.2230	0.4754	0.4977	0.2807	0.5475	0.7119	1.4663	0.8112	0.2804	2.3144	1.0275	0.8991	0.5511	0.1275	0.7386	0.8407	0.3560	1.1356	0.4844	0.7301	0.4259	0.5347	1.0228	1.3099	0.5062	1.7550	0.6789	0.6674	0.6217	0.5508	6.1825	0.4238	0.9404	1.7770	0.4367	3.0404	3.1125	3.3706	0.8303	0.3209	0.2685	0.8066	0.8233	3.4149	0.7990	1.2263	0.7750	0.7080	0.7908	0.2793	0.6624	0.2468	0.6420	1.5430	0.2900	0.4655	1.0906	0.7203	0.2703	0.5481	0.6731	0.2091	0.9765	0.4309	2.4151	0.8135	2.4458	2.2191	0.2659	0.3946	0.6529	0.3792	0.4128	0.6420	0.8042	2.3499	1.2126	0.5710	0.4309	0.3378	0.4606	0.2491
4-hydroxymandelic acid + homovanillic	0.5646	0.5394	1.3294	0.7016	1.4568	0.8473	0.8733	0.2975	0.3660	0.6143	0.4581	2.0222	0.4929	0.6127	0.5314	0.6203	0.9462	0.7148	0.5318	1.5372	0.8493	0.4893	0.8501	0.4517	1.4568	1.1580	0.3872	0.4233	1.0155	0.9710	0.8853	1.5184	1.6878	1.1144	1.2409	0.6955	0.9150	0.7328	0.8825	0.4469	1.2585	4.1536	0.9062	1.4299	0.7672	1.0892	1.6906	1.3278	0.9390	0.7036	0.4721	0.5534	1.0840	1.1220	0.9943	1.3198	0.6447	0.9983	0.5838	0.5198	1.5404	0.7852	1.9937	0.9738	0.5750	0.7696	0.4337	1.3607	0.7500	0.8441	0.3155	0.3159	1.4043	0.6199	4.5853	0.9154	5.0178	1.5172	0.5942	0.7616	0.4569	1.4295	0.5198	0.4797	0.7836	1.2365	1.2834	0.5674	0.7076	0.8381	0.3864	0.4505
4-hydroxyphenylacetic acid	0.4175	0.3328	0.9690	0.4639	0.8156	0.5796	0.4266	0.3527	0.2292	0.2503	0.2384	0.5981	1.3108	0.2481	1.3147	0.6759	1.0145	1.1683	0.4306	2.0559	0.7352	0.4105	0.2974	0.4384	4.0391	0.8232	0.2905	0.7923	0.5363	0.7464	0.5814	2.2840	0.6149	0.8576	0.7516	0.9322	2.3164	0.5000	0.9602	0.2321	0.4858	0.8307	0.6782	0.6470	0.9012	1.2933	0.9248	0.8007	2.1335	2.1291	0.6153	0.3262	1.1469	2.2383	2.5580	2.8340	0.5439	0.4297	0.2577	0.5727	0.5389	0.3483	0.6403	2.3343	0.8861	0.5213	0.3420	2.9266	0.5664	0.5994	0.9540	0.2547	1.8233	0.8126	0.5236	0.6760	0.5483	0.5824	0.6779	1.8868	1.2077	8.6692	0.5369	0.4159	0.7077	0.7477	0.5946	0.5271	3.1827	0.8891	0.5029	0.1957
4-methylcatechol	3.7531	2.3025	0.2359	0.5898	0.4762	6.7590	4.0327	0.3102	1.0311	0.5024	1.3151	0.8476	0.5636	0.3845	0.6816	4.7623	1.5161	2.3593	1.7214	3.6395	1.4986	1.3107	0.0655	0.1922	0.7602	2.0404	2.9754	2.9666	3.9628	0.2403	0.7690	0.0874	0.3058	0.0612	0.0655	0.8127	0.3321	0.4893	0.8170	0.5112	0.3757	1.5030	3.0147	6.6760	0.1267	0.1354	0.3015	0.3102	0.9394	0.1442	0.2053	0.3714	0.9088	0.2010	0.1136	0.7209	0.1922	0.2053	0.1791	0.1748	0.2447	0.6947	0.4238	0.5680	0.2621	0.7471	0.6510	0.1223	0.1092	0.1879	1.7826	0.1660	0.4588	0.2578	0.3757	0.4719	0.4194	0.0524	0.5505	1.2627	0.1311	0.1005	1.0573	0.4719	0.7821	0.2053	1.0442	0.4806	2.4205	0.2709	0.1922	0.1879
4-pyridoxic acid	0.8230	0.4449	0.6871	3.0004	0.2793	3.0153	1.3470	0.3114	2.0192	1.8611	0.9491	0.4202	0.1236	0.0667	0.9515	1.4780	0.4029	0.5215	0.4721	1.2432	0.3510	0.5882	0.8205	0.4449	2.1230	1.3544	11.8114	1.7746	0.5907	0.3262	2.9559	0.3411	0.2521	0.2916	0.5660	0.3658	0.1186	0.5091	0.2546	0.2422	0.7538	0.2867	0.5783	0.4622	0.3831	0.5240	0.6129	0.9960	0.2521	0.2916	0.2126	0.5907	1.0010	20.9981	0.7316	0.3040	0.5907	0.3386	0.1557	0.1878	0.5289	1.0282	0.7044	0.4226	0.4127	0.3658	0.4548	0.4918	0.2966	0.2669	0.3608	0.9095	0.3806	0.4226	0.3065	0.2472	0.4424	0.4745	0.4844	0.5487	0.3040	0.3905	0.4646	1.1443	0.4004	0.4844	0.8329	0.3559	0.4202	0.2966	0.3905	0.2150
5^-deoxy-5^-methylthioadenosine	0.4991	0.6709	1.2886	0.8223	1.0064	0.3886	0.9654	1.6404	0.5277	0.3641	0.6750	0.5114	0.7609	0.6341	12.1499	0.9614	1.1495	0.4459	0.6259	0.9818	0.7568	0.1514	2.2254	0.9041	0.8345	0.4459	0.7200	0.5973	0.5768	1.1700	0.5768	0.9491	1.4195	1.7100	1.5504	0.9409	0.4541	0.6955	1.2559	0.4664	0.6464	0.8264	1.0923	0.9082	0.9204	1.4441	1.1495	0.7282	0.6464	1.0227	0.4541	1.3418	0.6668	1.3091	1.1864	1.1414	0.9082	1.2068	0.4050	0.7445	1.6527	0.6300	0.9859	0.9123	0.7445	0.3886	0.5809	0.8345	1.8982	0.6955	0.8959	1.3459	0.8591	0.6382	0.8591	1.0800	0.4582	1.0595	0.5932	0.7855	0.7895	1.1904	0.9491	0.4173	0.5973	1.1127	1.4768	0.3518	1.0268	0.6095	0.6995	0.6627
5-hydroxy-3-indoleacetic acid	0.3489	0.6921	9.1293	0.6983	1.1229	0.6850	1.0255	0.9281	0.3963	0.5769	0.3476	0.8926	0.2759	1.6799	0.9011	1.5307	0.9914	1.3961	0.9232	1.4470	0.8138	0.9250	1.2194	0.5141	3.9434	1.2265	0.7895	0.7833	0.9812	0.5305	0.9648	0.7908	0.8147	1.7224	1.0631	0.5477	1.6985	0.7913	0.4693	0.4525	4.3760	0.4397	0.6044	1.7592	0.6611	1.4417	1.2092	1.3062	0.3808	0.4251	0.3250	0.6615	0.8865	0.9210	1.4452	0.5614	0.5123	0.8488	0.4056	0.4273	0.8749	0.5442	0.8758	1.1521	0.8541	0.5003	0.3547	0.8679	0.4291	0.4716	0.8147	0.5916	0.9958	0.4658	0.4817	0.7425	0.6779	1.2761	0.5424	0.4034	1.8508	0.6575	0.7572	0.3556	0.4322	0.9449	1.1256	0.7917	0.5353	2.7337	0.6456	0.6248
5-hydroxymethyl-2-furoic acid NIST	0.2000	0.0664	0.9387	0.1992	0.4507	24.2052	0.0727	0.4692	0.1511	0.1910	0.8268	0.0725	0.2765	0.1055	1.5712	0.0750	0.9222	3.1877	0.1933	1.4582	0.5033	0.1738	0.0178	0.0241	2.8129	0.8119	0.2153	0.1040	0.3404	0.1476	0.6377	0.1660	0.1077	2.2225	0.2843	0.4021	0.0761	0.3534	0.3155	1.9439	0.1922	0.0860	0.7782	0.0579	0.0839	0.0155	1.0633	0.1778	0.2908	2.5604	0.0312	0.2557	4.6499	0.0730	0.1644	0.0537	1.6899	0.0771	5.4865	0.5285	0.0742	0.3685	0.1352	1.4314	0.1742	0.1451	2.0928	0.0740	1.2045	5.3488	0.0359	0.0491	0.0939	0.0912	0.2342	0.0723	0.2499	0.2224	0.5430	0.2652	4.0314	0.2144	3.9719	0.0193	1.8131	0.0709	0.2478	1.2848	0.1098	0.7226	0.0836	0.9151
6-deoxyglucitol	0.7125	0.8531	1.5058	1.1820	1.3669	1.6115	1.1601	1.3543	0.2924	0.9428	0.5202	0.6482	0.5846	0.6162	1.1528	1.1971	1.5007	1.2917	0.7879	0.9433	1.0238	0.5929	0.7485	0.5598	1.8389	1.8899	0.4535	0.7817	0.7689	0.7687	1.0184	1.1174	0.9773	1.6448	0.5718	0.8321	0.8419	1.1063	0.7358	0.5943	0.8049	0.7133	1.4221	0.9864	0.8185	0.8712	1.1634	0.9839	1.3026	0.6547	0.4964	1.2108	1.3359	0.7724	1.5111	0.7280	1.0931	0.9165	1.1262	0.7320	1.0124	0.9982	0.8830	1.1589	0.8634	0.8820	1.4641	1.7652	1.0336	1.4743	0.8087	0.6548	1.9284	0.7734	0.7025	0.9954	0.7557	1.4911	0.8415	0.5889	1.2250	0.8634	1.2885	0.7099	1.0280	1.0702	1.2418	0.9131	0.8335	1.3294	0.8689	0.8184
7-methylguanine NIST	0.4869	0.9132	0.9880	0.9118	1.8051	0.2726	1.7639	0.1559	0.4755	0.6015	0.3410	0.4584	0.3986	0.4876	0.5460	1.7916	0.8883	1.6129	0.3794	0.8421	1.1973	0.0904	2.3895	0.6178	0.4669	0.5317	0.3132	0.4961	0.1673	0.9161	1.5624	2.0721	2.3952	2.6351	0.9168	0.8278	0.7880	0.9851	0.8421	0.7403	0.9695	0.7004	1.2151	2.0763	0.8883	2.1333	1.3005	0.9688	0.7453	0.8100	0.6129	1.1937	1.4129	0.9040	1.4571	1.0435	1.1140	1.2905	0.5267	0.5737	1.3837	0.6997	0.9076	1.0236	0.8100	0.4143	0.6741	1.0798	1.8656	1.5909	0.9047	0.7339	1.9503	0.6420	0.6008	1.8016	0.5566	2.1012	0.3616	0.4698	0.8470	1.3631	0.7723	0.8022	1.0741	2.0956	1.0919	0.6705	0.9253	1.0136	1.0456	0.7189
acetophenone NIST	1.7133	1.6062	0.3322	1.4250	0.4887	0.6617	0.5986	1.6611	2.0483	0.4942	5.3074	0.3377	0.4558	1.9769	1.9192	1.0187	0.7633	0.7578	1.9577	0.6288	1.1175	3.2207	0.1840	1.0461	0.9418	0.7578	2.0757	0.9033	1.5513	0.9226	0.8539	0.6590	0.7715	0.2087	0.3075	0.6041	0.5299	0.1510	0.5327	1.2850	1.6007	0.5134	0.9061	0.4723	1.0626	0.2608	0.3734	2.1856	0.9720	0.2197	0.2856	0.2197	1.0214	0.5848	0.8265	0.1236	0.9747	1.1230	3.1164	1.8616	0.2197	0.7386	0.2910	0.4805	0.7221	1.0598	0.7166	0.7880	0.1620	2.2542	1.3015	1.6694	0.5107	1.0873	0.9500	0.3405	0.4173	0.5327	1.2603	3.5584	0.3075	0.2993	0.5711	1.2465	0.9335	1.8039	0.3130	2.3119	0.1043	0.4558	0.5162	0.5958
aconitic acid	0.2278	1.4992	1.8452	1.1291	1.7869	0.8957	0.5893	0.6138	0.3923	0.6241	0.5495	0.8955	0.7361	0.6436	1.0607	1.1502	0.6153	1.1412	0.7919	1.2044	1.3672	1.4537	2.5330	0.9711	1.3365	0.9510	0.7844	0.7485	0.8189	0.8011	0.9954	0.9140	0.8937	1.4118	1.0561	0.5239	1.0068	0.8829	0.6269	0.6377	0.6032	0.7642	1.5306	1.5676	0.7258	0.7608	0.8922	0.7903	0.7235	1.0544	0.4342	1.1849	1.0649	1.0081	1.1600	0.7101	0.7547	1.3528	0.5478	0.7292	1.8638	0.8952	0.4264	0.8986	0.7274	0.9569	0.9909	1.0592	1.1924	1.2248	1.1672	0.5220	1.9830	0.9253	1.1525	2.0842	1.1252	1.2471	0.5393	0.5786	0.9644	1.1310	1.0805	1.0762	1.7306	1.1071	1.1523	0.7526	0.7251	1.2625	0.5269	1.4651
adenine	0.4967	0.8549	1.1023	0.7238	1.5030	0.6148	1.1171	0.4357	0.4044	0.4579	0.6093	0.6998	0.4505	0.6148	0.7146	1.5639	0.9878	1.0284	0.6407	0.5761	1.4660	0.2733	1.5307	0.7847	1.0137	0.7921	0.6979	0.4616	0.2659	0.7478	1.8427	1.9516	1.9996	1.7208	2.2360	0.5521	1.0044	1.4346	0.4524	0.6333	1.1521	0.8973	1.3183	2.1178	1.2334	1.6654	1.1429	1.2703	1.2002	0.8198	0.4117	1.0211	1.4716	0.5964	1.1632	0.9860	0.8401	1.0155	0.5096	0.8567	1.8279	0.8955	0.9915	1.1909	1.0580	0.7533	0.9620	0.6647	1.5805	2.6016	0.8013	0.3970	1.3479	0.5779	1.0340	1.0026	1.0469	1.4476	0.4801	0.6075	0.5447	1.3460	0.9786	0.8069	1.1614	1.8298	1.3885	0.7681	0.6333	0.8456	0.7866	0.4948
adenosine	0.2546	1.0130	0.7481	0.7273	1.5066	0.3585	0.4624	0.2234	0.4779	0.6650	1.2468	0.9819	0.5767	0.5715	0.8208	1.4338	0.2234	0.9091	0.2286	0.5767	0.7481	0.3013	1.3923	1.0650	0.1870	0.8208	0.5611	0.1870	0.8988	1.7923	0.9663	1.1221	1.6468	1.7300	2.6079	1.2520	1.5949	0.2130	0.8884	1.0286	0.7013	0.8208	0.8676	1.7404	1.0598	2.2495	1.5014	1.6780	0.1818	0.8676	0.6546	0.8260	0.8104	1.6053	1.3092	1.1949	1.2624	1.4287	0.5403	0.9247	0.7845	1.4650	1.0546	0.4052	0.6909	0.8260	0.5922	0.2182	1.5066	0.5299	5.8393	0.6598	1.4598	1.4650	0.5091	1.7196	0.5767	1.2416	0.8052	1.0130	0.8936	1.4962	0.5247	1.1118	0.3117	1.2520	1.5481	0.9663	0.7325	0.5455	1.5326	0.4883
adipic acid	2.8355	0.5311	0.2463	0.5400	1.8012	0.4980	0.3563	1.6226	0.5086	0.6390	1.2679	0.2539	0.3095	0.4330	0.3878	1.8218	0.4360	0.2561	0.5821	0.5547	0.7490	0.3471	47.5523	0.9549	0.1788	0.4642	0.6289	0.1994	0.3769	0.3555	0.5799	0.2263	0.3230	0.1761	0.5579	0.3233	0.4173	0.2030	0.2577	0.6311	0.3347	0.2474	0.6644	1.2608	0.1260	0.2344	0.4051	0.2303	0.3122	0.2488	0.1263	0.3804	0.5035	0.3458	0.2322	0.1973	0.6040	0.2899	1.9640	0.2726	0.3046	0.4219	0.2068	0.2734	0.1954	0.4165	0.7121	0.4379	0.3956	0.4791	0.3861	0.5617	0.4428	0.3092	0.2447	0.3458	0.2639	0.4043	0.5062	0.4425	0.3325	0.4967	0.2325	0.3038	0.3054	0.2273	0.3338	0.5726	0.1962	0.4024	0.2666	0.2160
alanine	0.2988	0.3662	1.4173	0.6149	0.7219	0.7909	0.2195	1.9111	0.3117	0.5215	0.4526	1.1446	0.9718	1.1949	0.8556	1.1024	0.5986	1.0019	0.2743	0.3005	0.7655	0.7413	0.3226	0.1852	1.1411	0.7636	1.0165	1.0775	1.5985	0.6491	0.2644	0.8076	0.6268	1.4365	1.1247	1.3799	0.3310	1.0021	3.0119	0.3453	0.9259	1.2900	1.0134	0.5623	1.0627	1.6314	0.9847	0.4842	1.1562	3.0284	2.4043	0.8388	1.2106	1.4917	0.4572	2.5343	0.2615	1.4364	0.4187	0.4063	0.8225	0.3039	0.8575	1.8133	0.8581	3.0632	1.7218	0.8475	1.8896	1.0380	0.8125	0.4018	0.2843	1.3163	1.4576	2.7415	1.3911	0.5181	0.4128	0.9754	1.4575	1.8757	1.1393	1.1599	0.3374	0.7211	1.1524	0.6408	0.8796	0.9876	0.5906	0.2703
allantoic acid	0.3792	0.8730	2.8314	0.3479	1.2188	0.0896	0.5938	0.1583	0.3188	0.1938	0.4042	0.0729	0.4938	0.3229	1.5251	0.3500	1.4418	0.8209	0.3521	0.2313	1.1022	0.1229	0.3771	0.2938	0.1021	1.2001	0.3104	0.6500	0.2875	1.7835	1.7189	1.6355	2.4960	1.4668	1.3709	1.0313	0.7459	1.0647	0.1688	0.3729	0.7584	1.4855	1.6064	0.2208	0.8688	0.4646	1.6855	1.1126	2.1085	1.2126	0.8980	1.2688	0.9980	1.9105	3.0002	1.7126	1.1334	1.1105	0.8917	0.5646	1.5751	1.0209	0.1438	1.0938	1.0605	0.2313	0.7792	0.8771	1.6814	0.5250	0.2542	1.5751	1.3313	1.1626	1.1605	1.7022	0.0917	2.7606	0.2646	0.6230	4.2315	3.2419	1.4563	0.1563	0.0792	0.3209	1.9856	0.7230	2.1272	0.5146	0.8188	0.0979
alpha-ketoglutarate	0.3803	0.4694	0.6550	0.7576	3.1664	0.4709	0.9614	0.3169	2.8977	0.9870	0.9342	0.8784	0.3441	0.2460	1.0006	0.5509	0.1494	0.2309	0.8738	0.8542	0.4301	0.1585	2.0511	0.4211	0.7591	0.5961	0.1509	0.3320	0.4694	0.4618	0.1796	0.8090	0.6233	2.2955	4.2138	0.6444	1.0504	0.8331	0.3954	0.4105	0.2913	0.2219	0.4664	9.2637	0.4075	1.4896	1.4308	0.4890	0.1388	0.3698	4.3587	0.6339	0.4286	0.6294	0.2702	0.2128	0.3743	0.3818	0.2068	0.1992	0.8678	0.2022	0.5282	0.6626	0.3426	0.4196	0.3833	1.4760	2.6593	1.1983	0.4799	0.1494	10.2764	0.7154	0.1781	7.5884	0.2611	0.5735	0.3215	0.5599	0.6127	0.5735	0.6384	0.5463	0.2053	0.1690	1.1395	0.3622	0.1404	0.4875	0.2852	0.3215
aminomalonate	0.5795	0.6961	0.2948	0.4607	0.2287	0.6356	0.8957	0.4854	0.2589	0.6165	0.5560	2.6253	3.3495	1.1131	0.4630	0.5807	0.8441	0.8934	0.4686	0.0661	1.2521	0.5179	0.8037	0.5470	0.2859	0.3307	0.4394	0.3105	0.5526	0.9753	0.5908	0.6266	0.6390	1.8115	0.3049	1.3911	0.5493	0.8620	2.4718	1.2992	1.4887	1.9572	2.2946	0.5986	1.1535	1.8407	0.7735	2.0660	1.2891	0.8564	1.0548	0.4159	0.7387	1.7297	0.3542	1.9427	0.8923	0.8351	2.5334	0.3587	0.0740	1.7790	0.9416	1.4001	1.2230	1.0986	1.4730	1.2779	1.3485	0.9696	0.6928	1.4158	0.3632	1.5402	0.9371	0.9921	1.3048	0.8430	2.1142	1.8485	2.8238	0.8777	0.5302	0.9988	0.6356	0.6659	0.8262	0.8632	0.5829	0.8194	0.4540	0.4383
arachidic acid	0.8355	0.7352	0.7520	1.0765	1.1468	0.6658	0.6631	2.0932	1.9780	1.1882	2.6006	0.7537	0.6060	1.8460	1.5945	0.9841	1.1275	0.9965	1.9780	1.2990	0.9155	0.9736	0.7695	1.5224	1.1416	0.8601	2.4071	0.9481	4.7096	0.9111	0.7115	0.9921	0.7001	0.7458	0.8223	1.0589	1.0290	0.8654	0.7599	0.9296	0.6156	0.6913	0.6148	1.0774	0.8971	0.7476	0.6913	0.6878	0.8417	0.6174	0.4705	1.3614	0.8751	0.7203	1.1811	0.6376	1.0132	1.0123	0.4644	0.9912	0.7546	0.6385	0.6939	0.5215	0.6165	1.2761	1.8249	1.6033	0.1478	0.7731	1.1222	1.0000	0.7643	0.9287	0.7651	0.6623	0.6297	0.7977	1.0360	2.1407	0.4916	0.6957	0.9701	0.5972	0.8346	0.6288	0.5048	0.6394	0.7124	0.8812	0.7045	0.7405
ascorbic acid	0.0134	0.0305	0.0423	0.0965	0.0210	0.0431	3.7426	0.0362	0.0557	0.0210	0.0645	0.0649	0.0168	0.0660	0.0278	0.0259	0.0111	16.3041	0.0469	0.1450	0.0359	3.3009	0.0607	0.0282	0.1205	0.8789	0.0401	0.0591	0.0622	0.0080	47.7466	0.0534	0.0301	0.0298	1.1593	0.0259	1.6228	0.0191	0.0214	0.0175	5.2708	0.0282	0.0191	0.0214	0.0320	0.0294	0.0515	0.0244	0.0156	0.2872	0.0156	0.0435	0.0126	0.0141	0.0137	0.0298	0.0381	0.0385	0.0172	0.0362	0.0450	0.0271	0.0454	0.0416	0.0175	0.0179	0.0465	0.0477	0.1110	0.0496	0.0240	0.0343	0.0099	0.0271	0.0095	0.0347	3.5244	0.0370	0.0164	0.0652	0.0240	1.2375	0.0469	0.0103	0.0496	0.6496	0.0065	0.0134	0.0504	0.0229	0.0286	3.3936
asparagine	0.5193	0.7165	0.9932	0.5604	0.4569	1.2798	0.4029	1.3990	0.4796	0.3732	0.6385	0.7009	0.8641	0.7988	0.9081	0.8598	0.4313	0.7974	0.5973	0.5278	5.8967	1.1223	1.3834	0.8144	0.4001	0.5888	0.8087	0.3533	0.6498	1.0244	0.4398	0.4654	1.3394	1.0088	1.6842	0.7917	0.7903	0.6129	2.8675	0.5860	0.5973	0.9251	1.1507	0.5193	1.2940	2.9299	0.7208	0.6427	1.3905	2.3879	2.8788	0.4597	1.4557	1.4628	1.0868	1.5650	0.8002	1.5451	0.6229	0.3959	0.8371	0.5065	0.8300	1.4614	0.9676	1.8558	0.6881	0.3604	1.1705	0.8683	0.6782	0.5519	0.6711	1.1180	1.1861	0.8541	0.7818	0.7477	0.4455	1.0457	1.1691	0.9762	0.7562	0.8499	0.3604	0.9421	1.0528	2.9611	0.8045	0.5775	0.6044	0.5562
azelaic acid	0.4643	0.2991	0.9420	0.8929	0.5312	4.5714	0.2768	0.9286	0.3348	0.3170	1.2366	0.5000	0.5045	1.0089	0.9152	0.6161	0.8973	0.4241	0.4777	0.4464	1.5536	1.6607	0.5089	0.4241	0.8929	1.2188	1.0625	0.5134	2.9420	2.5714	0.6830	1.2857	0.7589	3.4420	1.2321	0.7455	0.4464	0.6429	1.0893	0.4643	0.7723	0.4464	1.3527	0.4911	0.7321	0.4241	0.7277	0.6071	1.3616	0.9821	0.7321	0.3884	1.2679	1.2902	1.0000	1.0402	0.7054	1.1562	0.6295	0.9152	1.2679	1.1786	0.4420	0.6518	0.9643	1.1339	1.6161	1.7143	1.1920	2.0179	0.6295	0.5848	0.6875	1.0804	1.4375	1.0268	0.8125	0.5893	1.3214	1.5982	3.2812	0.6562	1.4643	0.2545	0.6741	2.1786	0.6250	0.4911	0.8214	1.0312	0.3393	0.4911
benzoic acid	0.5969	1.2660	0.2978	1.1941	0.4299	0.8462	0.6654	2.0381	2.6356	1.0902	4.1925	0.5775	1.2237	2.2119	2.5590	0.6181	0.9389	0.7040	2.7395	0.6659	0.6034	1.5263	0.7890	1.6978	0.5451	0.6473	2.6787	0.9369	2.5449	0.6699	0.4054	0.7057	0.5118	0.3011	0.3313	1.0254	0.3992	0.6223	0.8490	1.8536	0.7186	0.9152	0.5364	0.4817	0.8282	0.1518	0.3876	0.6127	1.1088	0.3397	0.4355	0.6854	0.6902	0.9460	1.0693	0.8327	0.8648	1.3496	0.5214	1.2888	0.5549	0.9068	0.5338	0.3448	0.6857	1.0082	2.5877	1.1206	0.3166	0.4707	1.1527	2.0347	0.2310	1.3570	1.4003	0.2394	1.1964	0.4130	1.8809	3.5776	0.3273	0.3642	0.8879	0.7586	1.2586	0.6704	0.4657	1.0643	0.5197	0.6127	0.5045	0.6533
benzylalcohol	0.7969	1.3351	0.6580	1.5427	0.5643	0.7117	0.7020	2.2199	2.8673	1.1908	4.9676	0.4586	1.2320	2.0279	3.0971	1.3964	0.8257	1.4614	3.1982	2.7887	0.7181	1.8058	0.3369	1.6091	0.9657	1.4732	0.4513	0.6272	1.2935	0.8612	0.4848	0.4796	0.5237	0.3158	0.2597	1.4031	0.2008	0.7796	0.6079	1.8450	0.7061	0.6320	0.3073	0.6609	1.0521	0.2410	0.4226	0.5935	1.1299	0.3777	0.5944	0.9663	0.6899	0.6073	0.6613	0.5457	1.1385	1.2275	0.5509	1.5141	0.3845	1.0350	0.7405	0.2336	0.6218	1.5158	0.4422	1.4798	0.2697	0.4336	0.9238	1.2338	0.2494	1.7893	1.1796	0.2239	0.9283	0.5021	1.6160	3.5830	0.3118	0.3542	0.3510	0.8503	0.8854	0.5551	0.4795	1.0953	0.8194	0.5554	0.3425	0.3111
beta-alanine	0.1398	0.3192	1.2656	0.1913	17.0058	0.4063	0.1649	0.2414	0.1827	0.4564	0.5612	0.2223	0.9576	0.3021	8.2543	0.3456	0.3667	0.2763	0.3746	0.4834	0.8151	0.2361	0.3119	0.1972	2.5648	0.1497	0.4722	0.2236	0.1451	0.8705	0.6298	1.0723	0.4788	2.9763	1.0770	0.6753	0.2401	0.6687	1.5155	0.4992	0.9945	2.2284	1.9732	0.2981	0.3060	0.6325	1.2656	0.7294	2.5687	2.9031	0.4274	0.6166	0.2005	1.2425	0.5995	0.6549	0.3377	0.4623	1.4390	0.5263	1.5162	0.8956	0.7096	1.7628	0.4043	0.6331	0.5250	0.5263	1.1251	0.2209	0.5065	0.2005	0.5876	0.6153	1.3177	0.5652	1.8756	0.8046	0.4359	0.9358	1.2293	0.3845	0.3383	0.3291	0.6107	0.9108	0.4946	0.3693	0.5256	0.3535	0.3621	1.1858
butane-2,3-diol NIST	1.2340	1.6632	0.7981	1.0207	0.6519	0.5016	0.8692	0.6827	1.0234	0.8960	2.4371	0.5137	0.7189	2.0683	1.1709	0.9563	1.2715	1.0234	1.4996	0.3152	1.3815	1.0918	0.3326	0.6626	0.5244	1.6230	1.4419	0.8987	1.1951	1.0905	0.5700	1.2675	1.0489	0.2830	0.5472	1.6162	1.0703	0.4882	0.5352	1.2447	1.3118	0.9858	0.8276	1.0019	1.4741	0.5996	0.9885	1.1320	1.1937	0.4319	0.3595	0.8329	1.4674	0.9537	0.8624	0.4306	1.3976	1.9824	0.9040	1.1012	0.6210	1.1428	0.9040	0.2830	0.7994	0.8168	0.9054	0.8007	0.2696	0.7659	1.3346	3.7435	0.5285	0.5794	1.2769	0.2870	0.8611	0.8088	2.2252	2.4908	0.5003	0.5875	0.6264	1.3842	0.9134	1.2997	0.5687	1.3493	0.5982	0.5794	0.5177	1.1629
butyrolactam NIST	1.0560	0.5340	0.4905	0.8625	0.7725	1.0860	0.5670	0.7470	0.6240	0.8355	0.8865	0.6870	0.6435	2.2530	1.6920	1.0905	0.8355	0.8730	0.9840	1.1790	0.7200	0.9510	1.0200	0.5910	1.0695	1.4775	0.7170	0.6210	1.1910	0.6930	1.6665	1.1985	0.9630	0.9840	1.7310	1.8450	0.6675	0.9795	1.1490	1.0755	1.0065	1.4790	1.2465	0.9870	0.5220	1.0320	1.1220	1.2015	1.0080	0.4950	0.4830	1.2330	1.1865	1.0665	0.8520	0.6930	0.7920	0.6795	0.6300	1.4940	1.6005	1.3260	1.0485	0.6660	0.8700	0.7065	0.8370	2.5380	1.0785	1.0845	0.5760	0.9480	0.6480	1.8015	0.6645	0.4425	0.7920	0.6465	3.2385	0.9900	0.4800	0.6645	0.8880	1.0335	1.2300	1.1265	0.6720	1.2180	0.9495	1.1460	0.2280	0.6435
capric acid	0.2154	1.0811	0.9863	1.3869	0.4393	0.3704	0.5039	1.0079	1.2878	0.7882	7.3092	0.5125	0.7408	1.5463	4.8713	0.5427	0.8399	0.6590	5.2978	0.6073	0.3230	1.2835	0.2757	1.7315	0.4479	0.6245	2.9418	0.6418	3.3509	0.8700	0.3101	0.3575	0.3919	0.2886	0.6073	1.2146	0.3747	0.5815	0.9906	1.6410	0.5384	0.7365	0.3101	0.4178	0.7710	0.2240	0.3575	0.5298	0.9433	0.4393	0.5599	1.7099	0.5556	0.5987	0.6590	0.5728	0.6030	1.2663	0.4436	2.3000	0.8614	0.9045	0.5642	0.5125	0.5772	0.6848	1.5376	2.3991	0.6375	0.5125	0.5685	1.0380	0.2369	1.1155	1.0208	0.3316	0.9949	0.4049	1.5333	2.3689	0.7494	0.3575	0.9088	0.6590	0.5169	1.2103	0.3446	1.5549	0.6245	0.5039	0.5901	0.3963
caprylic acid	0.7855	1.3689	0.2829	1.1024	0.4710	0.6352	0.7223	1.8235	1.4245	0.9345	2.8893	0.6579	0.9143	2.7252	1.4901	0.7741	0.9661	1.1100	1.9877	0.6213	0.4496	1.3095	0.4193	1.8589	0.5001	1.1643	3.2442	0.8562	1.8071	0.8676	0.3738	0.4104	0.6314	0.5594	0.1932	1.1340	0.3826	1.8601	0.4660	2.0458	1.4346	0.9370	0.4243	0.8019	0.9370	0.2576	0.4458	0.5455	1.9839	0.3069	0.2841	0.5241	0.6238	0.7324	0.9471	0.5127	1.0671	1.5571	0.7110	1.3348	0.2652	1.0507	0.6125	0.3346	0.7185	1.1946	2.0192	1.8147	0.2223	0.4483	0.6428	1.9321	0.9875	2.8615	1.4775	0.2690	1.4434	0.4155	1.4118	3.0194	0.2450	0.3561	0.9395	0.7097	1.4017	0.5215	0.3687	1.2136	0.4382	0.5506	0.4496	1.0759
catechol	1.5318	0.8561	1.2847	0.9277	0.5697	13.9079	1.5771	0.5990	0.9318	4.0296	2.9819	0.2682	1.4703	0.6898	0.6807	0.5576	1.6094	2.3486	2.2679	0.6534	0.9277	1.4955	0.0393	0.0726	0.5768	0.6837	5.6249	0.4457	1.4239	0.1543	0.3247	0.1069	0.7281	0.3681	0.3429	0.3580	0.1916	0.7553	0.5929	1.7143	0.9933	0.1291	2.2689	0.8390	0.2007	0.4740	0.5576	0.6161	0.5687	0.3519	0.2289	0.7140	1.2605	0.7876	0.4558	0.1825	0.2551	0.1230	0.8370	0.5143	3.1109	0.4830	0.2218	0.4054	1.0840	0.2420	0.4588	0.5748	0.3156	0.4931	0.1331	0.2108	0.3550	0.3993	0.5486	0.3176	0.8612	0.2259	0.7129	1.5973	0.1634	0.1492	1.6649	1.5671	0.7442	1.9180	1.0447	1.2282	0.3499	0.7966	0.1029	0.4911
cellobiose	0.2283	0.1135	1.4167	0.5290	1.3591	3.0710	0.1733	0.5285	0.1413	0.5438	1.0292	0.7686	0.0130	0.1450	0.2473	0.2910	0.2701	1.1308	0.2631	0.5045	0.7416	0.0366	0.1742	0.1358	0.1314	0.6933	5.3700	0.9174	0.1032	0.2436	0.1600	0.4573	0.2666	0.3486	0.6387	3.8944	0.1555	0.3803	0.1578	0.1575	0.8376	0.1109	0.8154	0.1378	0.1206	0.1338	0.2396	0.1310	0.1576	0.5237	0.0866	0.2524	0.3161	0.3015	0.9703	0.1801	0.2343	0.1851	0.1806	0.3478	0.3805	0.1378	0.1610	0.1423	0.1915	0.9871	0.1273	3.3298	1.2414	0.1276	1.0755	0.4284	0.1503	0.2373	0.2237	0.1323	0.2245	0.8566	0.8832	1.7151	0.3235	0.2049	0.1872	0.1103	0.2752	0.1372	0.2098	16.4522	0.1429	0.5676	26.3337	0.1084
citramalic acid	1.1525	0.5901	0.6869	1.2484	1.0186	1.1361	1.0247	3.3574	0.4976	0.4449	0.8095	0.6523	0.4933	0.4328	0.3326	3.9172	1.2882	0.8683	0.4467	0.5097	0.8389	0.5694	1.0307	1.2821	0.4536	0.3827	0.3387	1.3910	0.8355	1.1016	0.9806	1.5707	1.3625	1.5310	1.0765	0.6350	1.4895	1.1543	0.4415	0.7689	0.3957	1.1344	2.4736	1.0204	0.4216	1.5189	1.3072	1.2744	0.5426	0.4475	0.8078	1.2916	1.4973	0.2920	1.2424	0.3689	1.3806	0.7447	1.0540	0.4804	0.9616	0.8605	0.7577	0.5184	1.1353	0.7957	0.7456	1.5923	1.0074	0.7223	0.8752	0.6558	6.5567	0.7672	0.8208	1.3798	0.9089	1.5413	0.8588	0.6739	0.9780	0.8294	0.5408	0.7707	0.6877	0.7223	1.0039	0.4208	0.8311	0.4449	0.3672	0.4294
citric acid	0.4893	1.4606	0.5796	0.6312	0.8482	0.9723	1.0495	0.0972	0.3354	1.3039	0.6999	1.2494	1.4878	0.8674	0.5142	0.6749	0.2350	0.4963	1.2585	0.2798	0.9431	1.1498	0.8854	0.6155	0.2086	1.1486	0.6377	0.9220	0.6803	1.4262	1.0896	1.1881	0.8620	1.1719	0.9877	0.7234	0.9154	1.6184	1.3469	1.1974	1.2695	1.2862	0.9365	0.7449	1.1503	0.8654	0.8634	0.9170	1.0613	1.2885	1.0786	0.9800	0.9875	0.9439	1.2602	1.3651	0.5408	0.9718	0.9791	0.3984	1.2325	1.3774	1.2723	0.9370	1.0664	0.6420	1.1534	1.8766	0.7360	1.0953	1.6691	1.9726	0.7035	1.0804	1.4412	1.2083	1.5322	1.0218	0.9278	0.6409	1.3855	1.1868	0.3476	1.7130	1.3719	1.3363	0.6298	0.0959	1.0513	1.5694	0.7235	1.8654
citrulline	0.4255	0.6621	1.5350	0.6209	0.8266	0.6865	0.8742	0.1761	0.2494	0.3702	0.6955	0.4898	0.4371	0.4050	0.7893	0.9667	0.3780	0.7469	0.3934	0.1697	1.0657	0.6119	2.1289	0.9295	2.3359	0.6376	0.8613	0.3651	0.7019	1.2277	0.8742	1.0554	2.4593	1.9425	2.1225	0.9359	1.5105	1.0619	0.6479	0.6672	0.6993	0.9642	1.1377	0.9320	1.2431	1.3756	1.3730	0.2893	0.6415	1.3036	0.6222	0.8729	1.8139	1.0079	0.6415	1.7304	1.1339	1.7278	0.5618	0.4050	2.2035	0.7431	0.8215	0.9462	0.7970	1.2740	0.8948	1.9901	1.6841	1.2971	1.0452	0.7122	1.4244	0.5926	0.8626	2.1353	0.5374	1.2997	0.3677	0.8420	1.2470	1.8744	1.4668	0.4512	0.4487	0.9732	1.4565	1.5208	0.9873	0.7829	1.0709	0.7328
conduritol-beta-epoxide	0.0309	0.0480	0.0390	0.6263	0.0879	0.0744	0.0408	7.3148	2.4214	0.0233	0.1556	0.9626	0.0708	0.2197	0.1103	0.0117	0.1609	0.1071	0.1125	25.9741	0.6138	0.2968	0.0300	0.0341	2.1049	0.0825	0.0592	0.3291	0.2842	0.5676	0.1515	0.0565	0.1403	0.0874	2.3685	0.2717	0.1605	0.3250	0.3188	0.3134	3.2804	3.6736	0.2026	0.2430	0.1340	1.2419	6.7728	0.4048	0.2753	0.4990	0.4591	0.0426	0.1941	0.3748	0.6967	0.8671	0.0287	0.0681	1.2333	0.0493	0.4721	0.0973	0.1798	1.1939	0.2098	0.1013	0.0578	0.2650	0.0847	0.1645	0.0269	0.0417	1.0199	0.0641	6.6818	0.0395	7.4117	2.4232	0.0386	0.3726	0.2461	0.0664	0.0520	0.0525	0.0359	0.2923	1.7283	0.1556	0.0457	0.0551	0.0502	0.3448
creatinine	0.5375	1.1613	1.1744	0.2104	1.6667	0.3192	1.5318	0.5409	0.0408	0.3930	0.4865	1.5386	0.6879	0.4815	0.6665	1.7089	1.0617	1.5378	0.4476	0.1491	1.9263	0.4451	0.9262	0.9624	1.0976	1.1067	0.3872	0.4815	0.0630	1.5704	1.4490	0.5077	1.2392	1.1313	1.8585	0.8033	1.6872	0.9726	0.6569	0.7414	1.0175	1.8010	0.8036	1.3101	1.5820	0.8522	0.9745	1.5662	0.9925	1.2527	0.4468	1.0352	0.8907	0.8709	1.6203	1.0364	1.1067	1.1702	0.4566	1.2234	0.9721	1.2391	1.3122	0.9548	1.5846	0.9803	0.5980	0.3874	1.0302	1.2995	1.4310	1.2080	1.0342	0.7664	0.8976	1.4661	0.7270	1.9106	0.3150	0.5728	0.7141	1.6018	1.2218	1.0372	0.4666	1.2371	1.4151	1.0373	0.9870	1.2481	0.6409	1.3409
cysteine	0.0629	1.3959	0.1435	5.9671	0.1946	0.0509	0.0595	2.1447	1.6806	8.2400	0.0953	0.1093	0.0506	2.9267	0.0956	0.1164	0.1295	0.0629	6.3009	0.0440	0.1388	6.7679	0.5024	3.8767	0.0678	1.7632	4.5176	0.0973	4.7871	0.1292	0.0651	2.0717	0.0845	0.2852	0.3545	3.3595	0.1209	0.1187	0.1553	0.7075	0.0572	0.0813	0.1612	0.0477	0.1914	0.2378	2.2204	0.1017	0.0877	0.2597	0.1715	0.0604	0.0712	2.1978	0.2007	0.1312	0.0796	3.4519	0.0673	0.7218	0.1051	0.0676	0.1113	0.3233	0.0474	0.0688	0.0744	2.0793	0.3987	0.0287	0.2248	2.5604	0.2182	3.3418	3.2681	0.9048	0.0545	0.2098	0.0609	0.0585	0.1336	0.3803	4.9134	0.0717	0.0607	0.0705	0.3511	1.0308	0.0599	0.0668	0.0543	0.1592
cystine	0.4681	0.3919	2.2151	0.4273	1.3600	0.2677	0.5781	0.3630	0.2078	0.2240	0.2598	0.1164	0.2554	0.2706	1.1709	0.9440	0.3497	0.5850	0.3129	0.6601	0.4779	0.0928	1.3792	0.1557	0.6498	0.6645	0.2151	0.2913	0.5643	1.2721	0.9533	0.6621	1.4828	1.7795	4.3266	1.2043	1.2230	0.9131	1.5098	0.7299	0.9754	1.1375	1.6076	0.5501	0.7048	1.8075	2.0840	1.1076	1.1179	0.7976	3.8625	0.4995	1.4543	2.0255	0.8472	2.0923	0.8895	0.8502	0.4548	0.1803	1.3173	1.0575	0.8379	1.5506	1.3315	0.1930	2.9209	0.5103	3.9352	2.7859	0.2564	0.2805	0.6911	0.5938	0.2583	1.1645	0.7304	0.8114	0.5643	0.2913	3.2854	1.3006	0.6690	0.3890	0.2937	3.7181	0.9720	0.5388	0.3512	0.4627	0.6827	0.2338
dehydroascorbic acid	0.3781	0.5329	1.2579	0.8106	0.6808	0.7749	1.3299	0.7828	0.1684	0.9824	0.5289	0.4093	0.8418	0.2375	0.5113	0.6904	0.7415	2.9126	0.8180	0.7585	0.6020	5.5462	0.4070	0.1474	0.3940	1.2715	0.2540	0.3214	1.4466	0.3600	9.5619	0.5056	0.4138	1.2703	0.2993	0.5856	4.7124	0.2772	0.2523	0.2409	1.8860	0.5805	1.1303	0.2732	0.5793	0.3515	0.6689	0.4983	0.6230	4.0361	0.1672	0.3940	0.4081	0.3271	1.6122	0.2823	0.8095	0.7885	0.7942	0.1978	0.4677	0.1514	0.4246	0.4444	0.1763	0.2630	2.4817	0.9291	0.2109	1.3599	0.2557	0.3696	0.6502	0.4354	0.3883	0.2647	0.4490	0.4597	2.6609	0.1712	1.8599	6.6969	0.4223	0.2097	0.4444	5.4192	0.5238	0.3021	0.1995	0.5856	0.1922	0.7052
deoxypentitol	0.6200	0.9132	1.7388	1.1716	1.9443	0.8405	1.1057	0.9055	0.3665	0.7232	0.6704	0.9249	0.6728	0.5347	1.2254	1.2579	1.0451	1.4276	0.9501	1.2133	2.2206	0.3844	1.5008	0.7552	1.7160	1.5550	0.5565	0.8047	0.7000	0.8008	1.2322	1.6040	1.6263	1.6631	1.9554	1.1164	0.9923	0.8260	0.5827	0.8745	0.6631	0.7194	1.3180	1.4581	0.7988	1.0698	1.6263	1.0388	0.8905	0.7862	0.3461	1.1808	0.9748	0.4867	0.5555	1.3708	1.5274	0.3001	3.5783	0.6224	1.3558	0.7072	1.0238	0.2845	0.8338	0.7572	1.1697	0.8895	0.8289	0.9884	1.1076	0.9700	1.9821	0.7804	0.7431	0.3582	0.7310	1.2148	0.5885	0.5104	0.9874	0.3369	0.7121	0.6161	1.1197	1.0742	0.2618	0.7387	0.7363	0.8022	0.7271	1.0325
digalacturonic acid	0.3004	1.1668	0.4274	0.4621	0.3350	1.2476	0.2079	1.7328	1.2130	0.4736	2.4375	0.4159	0.7855	1.0743	14.8674	0.3466	0.9126	0.5660	0.7624	10.2235	0.1848	1.0743	0.5892	0.8433	0.4621	0.4274	1.3054	0.5429	2.2526	0.9126	0.4043	0.4043	0.5198	0.5660	0.3350	0.9126	0.5429	0.8433	0.2310	0.7740	0.4967	0.5429	0.3581	0.3466	0.4043	0.4390	0.5545	0.5198	0.5892	0.2657	0.2195	0.7047	1.0859	1.3978	0.5314	0.3235	1.0743	1.2592	0.3466	0.8780	4.1472	0.2310	0.6700	0.2541	0.5314	1.1899	0.8664	0.9126	0.4621	0.3928	0.4852	0.4159	0.6354	1.1783	0.6585	0.3235	0.7162	0.6585	0.4736	2.6801	0.3466	0.4505	0.8548	0.7162	0.4390	0.1155	0.6123	1.6635	1.1899	0.4390	0.4736	0.3928
digitoxose	0.4996	0.9947	0.9145	1.1046	0.9625	1.2158	0.9891	1.5644	0.3714	1.1766	0.5217	0.8520	0.4099	0.4825	1.6667	1.9409	0.3733	0.8577	1.2998	1.0168	10.8203	0.7244	1.4040	0.5842	4.1748	0.4964	0.6707	0.6316	2.4701	0.7048	0.7636	0.9404	0.3082	0.9310	0.9322	1.2486	0.7282	0.2368	3.4825	0.6076	0.4933	0.6853	2.2743	0.4251	2.3507	0.5937	0.7945	0.5507	0.7187	0.5716	0.3865	0.1408	0.9297	1.1331	0.8495	0.7017	0.7680	0.2400	0.2501	0.6303	2.3956	0.7592	0.5141	0.2021	0.5116	0.5842	0.6310	0.8223	0.6448	0.7156	0.5583	0.6291	1.3225	0.5065	0.7345	0.9379	0.6164	0.3133	0.4004	0.4996	2.6893	0.6985	0.6619	0.5109	1.2152	0.6726	0.6726	0.7042	0.5855	0.5773	0.4642	0.6859
dodecanoic acid, isopropanol ester NIST	0.9357	0.9247	0.4899	6.0933	0.3358	0.6660	0.1266	3.4127	6.0053	0.7871	0.8202	0.7101	0.5394	1.1889	0.9633	0.6275	1.2275	0.4128	0.7981	0.6165	0.9247	2.6641	0.6715	1.4752	0.6991	0.4183	2.0641	0.9963	2.1742	0.8862	0.3963	0.6825	0.5890	0.3743	0.6220	0.9853	0.5559	0.6055	1.4752	1.7119	0.6660	0.4844	0.7431	0.5064	0.8257	0.6000	1.0844	0.6440	0.8422	1.3321	0.5284	0.8422	1.0183	0.7156	1.0789	1.0128	0.9578	0.8532	0.5449	0.9302	0.4679	0.8752	0.9578	1.1174	0.5394	1.2660	1.4256	0.9192	0.4899	0.4569	0.6550	0.6936	0.4183	1.0073	1.1119	0.3798	0.8807	0.5394	1.3541	1.2935	1.0458	1.3431	0.8036	0.6936	2.0696	0.6936	0.4899	0.8532	0.9578	0.7486	0.3413	0.2477
enolpyruvate NIST	0.3537	0.7609	0.2670	1.1146	0.3404	0.2069	0.7142	1.4884	0.9544	0.4138	2.0424	0.2603	0.3804	0.4138	0.9611	0.3003	0.5206	0.3537	1.2615	0.3871	0.3938	0.6608	0.2136	0.7008	0.8476	0.4806	1.3149	0.1936	1.9289	1.1146	1.6753	0.5006	0.6474	0.5807	0.5206	1.6953	0.3471	1.4083	0.7742	1.1880	2.2493	1.3749	0.8009	2.1959	1.9623	0.4405	0.6808	0.8343	0.4539	0.9878	0.4071	1.9556	2.7632	0.4338	0.9277	2.6164	1.8755	1.9890	0.9478	3.1236	0.7142	1.6553	2.3227	0.2336	0.4672	1.7420	0.8610	1.3883	0.3204	0.9077	0.4205	0.9411	0.7475	0.4806	0.6207	0.1201	0.5206	0.6808	1.4083	2.0157	1.5818	0.3404	1.1480	0.5673	2.6297	0.9745	0.3938	1.2014	0.5273	0.4138	1.5618	2.3894
erythritol	7.5941	0.6140	0.9259	0.8802	1.8051	0.5666	0.8820	0.7917	0.3640	0.4243	0.4357	0.9299	0.3575	0.6959	0.6086	1.0205	0.7346	0.9906	0.6082	0.7771	0.8178	0.3959	0.9419	0.5105	1.1234	0.6968	0.3147	0.7402	0.6676	0.6181	1.2185	1.1536	1.0562	1.0713	1.4950	0.7163	0.7630	0.7622	0.6012	0.5082	0.6758	2.0760	1.1722	1.0533	0.6612	0.8475	0.9631	0.9034	0.5408	0.8473	0.4365	0.8726	0.8219	0.9804	1.3789	0.7101	0.9007	0.7286	6.8602	2.1600	2.7335	0.7761	0.8731	0.9553	0.6720	0.6594	0.7294	1.0424	0.9991	1.2113	0.6485	0.5267	1.7165	0.7068	0.7695	0.9978	0.8445	0.8811	0.7919	0.6715	0.8290	0.7269	0.6665	0.6369	0.9201	0.7167	0.9483	0.8930	0.7643	0.7504	0.5608	0.6117
erythronic acid	10.9521	1.1859	0.2048	0.9447	0.0826	0.3369	34.5409	0.1899	0.3204	0.7565	0.3881	0.4823	0.1123	0.2246	0.1206	0.0842	0.0396	1.6004	0.8258	0.5962	0.3782	0.1024	0.2477	0.1701	0.5417	0.3832	0.3353	0.0925	2.8920	0.4129	0.2593	0.2164	0.0611	0.6243	0.4245	0.4212	0.1173	0.5087	1.5212	0.0908	0.6656	0.0446	0.9976	0.4261	0.2114	0.0842	0.4625	2.2512	0.3617	1.8664	0.2742	1.3560	0.3023	0.7300	0.2659	0.2791	0.2081	0.2411	4.7997	1.6153	0.2890	0.1751	0.8225	0.4674	0.2444	0.1833	0.2742	0.4608	0.3006	0.6607	0.5698	0.0908	0.9646	0.3848	0.0941	0.2048	0.2180	0.4294	0.3617	0.1503	0.3452	0.1090	0.2065	0.4360	0.2444	1.1314	0.2527	0.2263	0.0875	0.2577	0.0495	0.0743
erythronic acid lactone	0.4743	0.6049	0.5155	2.1101	0.2887	0.4330	0.9898	0.9417	1.7046	1.0929	4.2890	0.3918	0.6323	2.3782	2.1926	0.5018	0.6736	3.2717	3.3611	0.3299	0.3230	2.7081	0.7355	1.2097	1.0585	2.4469	1.2441	1.8902	2.0070	0.4605	5.4575	0.4880	0.2956	0.5842	1.2510	1.0516	0.9073	0.5980	0.2818	0.8867	1.9864	0.2337	0.3299	0.4193	1.8146	0.3918	0.5018	1.6359	0.6530	1.2647	0.1925	1.0104	0.5774	0.3574	0.2406	0.4674	0.7011	0.6530	0.7836	0.8386	0.4468	1.3953	0.8179	0.2406	1.7046	0.7355	0.8317	0.8660	0.2337	0.3368	0.2749	0.6461	0.2956	1.6221	0.2956	0.3024	0.7423	0.5430	0.6942	0.9210	0.9485	1.4365	0.7217	0.9417	0.5499	1.6565	0.5499	0.6942	0.5842	0.7904	0.5224	0.5430
erythrose	2.6969	0.2068	0.6370	2.1509	0.3805	0.4302	4.6244	0.7859	1.6297	3.8964	1.1582	0.8355	0.3805	1.4808	0.8604	0.5460	1.7207	0.6287	1.1085	0.8604	0.4136	2.7713	1.7124	0.9844	2.9699	0.2234	1.4312	3.8633	1.4808	0.4136	0.5046	0.5874	0.2978	1.6711	0.2813	0.4798	0.2316	2.5066	0.5377	0.7363	0.6287	0.7363	0.8273	0.4054	0.7114	0.7528	0.5708	0.5046	0.2151	2.3908	0.5874	0.7942	0.6122	0.3971	1.0424	0.4964	0.8355	0.4964	3.6979	0.2895	1.4560	0.4302	0.6287	0.6784	0.7776	0.8190	1.5056	0.5874	0.5708	0.5129	0.3226	0.6453	0.4798	1.2409	0.5543	0.7280	0.4798	0.6039	0.7363	0.4881	2.2998	0.4302	0.9679	0.1572	0.3805	0.6287	0.6535	0.4384	0.4633	1.5304	0.5460	1.1499
ethanolamine	0.5562	1.5895	1.4412	0.7474	0.6734	0.2716	0.9876	0.3167	0.7369	0.7662	1.0355	1.2160	0.6426	1.5343	1.0734	1.0818	0.7343	0.5834	1.2272	0.4333	0.9149	0.4094	1.7846	1.7989	0.3856	0.7422	1.8945	0.4422	1.9267	1.2418	1.5169	1.4253	1.0101	1.3063	1.3172	1.3108	1.3994	0.9605	0.3042	1.4194	0.9726	0.0748	0.8513	0.9278	1.5984	1.4176	1.3652	1.4584	1.3427	0.9338	0.7984	0.7171	1.0454	0.6854	0.0858	0.0827	0.9082	1.5273	0.6047	1.5996	0.7310	1.5652	1.2429	1.2802	0.9866	1.2584	0.5625	0.4668	1.4748	1.0131	1.1123	0.7010	0.6287	1.4747	0.4226	1.5332	0.1077	1.4889	0.7947	1.0244	0.9881	1.4038	0.6615	0.8939	0.0826	1.5381	1.4720	1.1927	1.1409	0.7334	1.0486	0.8182
ferulic acid	1.1745	0.7898	0.3308	0.2898	1.4797	1.4258	2.7644	0.5385	0.2744	0.3436	1.2386	0.3847	0.3026	0.4436	0.3077	1.4822	0.3590	0.1539	0.1257	0.2231	2.2361	0.5565	1.7438	1.2437	0.4975	1.3694	0.3334	0.1128	0.4513	0.0949	2.8106	2.6029	2.4336	2.2490	0.2231	0.2128	1.0899	0.3795	1.3899	0.2923	2.1977	0.3795	0.6001	1.8694	1.6002	1.5284	0.5180	0.1949	0.3616	2.3028	0.1077	0.3847	2.9003	0.4693	0.3308	2.2438	0.2334	1.8566	0.2487	0.1923	2.4541	0.3513	0.2077	1.7515	0.2077	0.1410	0.5026	0.3205	2.1131	3.1132	1.4950	0.1513	1.9566	0.5026	0.3154	1.5438	0.4308	2.3541	0.3590	0.5206	1.6438	1.8105	1.0745	1.2617	0.8309	3.2696	1.1899	0.4872	0.4821	0.2795	1.4822	0.1205
fructose	0.6064	0.9542	11.4893	0.3576	1.3397	3.9641	0.0401	1.6997	0.1500	0.0850	0.3303	5.4768	1.2300	3.0396	1.0093	0.1982	0.9286	0.2951	1.7372	0.7180	0.2122	2.2712	0.1534	0.2645	1.5352	0.4480	0.0508	0.2165	1.6118	0.0764	0.8008	0.9452	0.0622	2.6301	0.5434	0.4433	0.0346	0.0864	0.9691	0.6154	1.5663	1.1619	1.6531	0.1196	0.0520	0.0178	0.4354	0.1363	0.1679	0.3656	0.1159	0.0610	0.4273	0.3779	0.3910	0.4708	0.6735	0.3899	1.9917	0.4952	0.2317	0.2049	0.3590	0.2070	1.2324	0.3169	1.3189	0.4553	0.7417	1.7210	0.2443	0.0663	0.4311	0.2222	0.5935	0.1007	0.5510	0.1386	5.6114	0.1994	5.6240	0.1215	0.1733	0.0776	0.6564	0.1821	0.0942	0.3298	0.0957	0.1047	0.1818	8.7223
fucose	0.3093	0.6042	0.8009	0.8362	1.5839	0.6930	1.9296	0.6992	0.4169	0.7137	1.4676	0.6383	0.6794	0.8443	1.9465	1.5854	0.6261	1.0334	0.2854	1.2028	1.2117	0.4614	1.0638	1.2018	1.5411	1.4682	1.3663	0.7985	0.5699	1.0508	0.9582	0.8741	1.1009	1.4099	0.9761	1.0769	0.9471	1.5055	0.6197	0.9020	0.7197	0.7756	1.4882	1.4000	1.0929	1.6637	2.0792	0.9230	0.5239	0.8080	0.3973	0.8862	0.6588	1.2813	0.5778	0.5871	0.7499	1.5946	0.5832	0.5181	1.1560	0.5478	1.8250	0.4905	0.9497	1.1761	1.1091	1.1852	1.0569	1.1856	1.6639	0.7863	0.4888	0.9880	0.9634	1.3414	1.0490	1.3285	0.6262	0.7736	0.8930	0.7844	1.3001	0.9722	1.2664	1.0789	0.8952	1.0842	0.9480	0.8287	1.0972	0.8519
fumaric acid	0.4633	2.1549	0.3604	1.0370	0.7134	0.7391	0.5001	2.9161	1.6622	1.7394	2.5962	0.4781	1.7173	0.8421	1.7872	0.6840	0.7649	0.5847	1.9085	1.3753	0.7759	1.2540	0.9377	1.4673	0.6399	0.5773	1.3790	1.9674	2.0078	0.7465	0.3641	0.5847	0.4854	0.5369	1.1768	0.8826	0.4045	0.5295	0.5737	1.6107	0.5369	1.0701	0.8348	0.5590	0.7833	0.4008	1.3937	0.4339	0.8384	1.7798	0.4560	1.4378	0.7722	0.9561	1.0848	0.6656	1.2650	0.4817	0.3199	1.0113	1.0370	0.6472	0.4413	0.9083	0.4082	1.5187	1.4857	2.0667	0.4854	0.4523	0.9966	0.5884	0.6766	2.7874	0.9230	4.0341	0.7686	0.5921	0.5369	1.1804	0.2832	0.5994	1.2944	1.1216	1.3018	0.5773	0.7097	0.6399	0.4119	0.5516	0.2721	0.6950
furoylglycine NIST	5.2223	0.3417	0.1765	0.8124	0.4602	0.8989	0.1117	1.9549	0.5808	6.7437	9.3172	0.0395	0.3246	0.7205	0.4482	0.0651	4.4729	0.7841	1.3061	0.2151	2.3778	0.1066	0.0416	0.0328	4.6571	0.2643	14.1596	0.0423	0.5380	0.1385	0.3523	0.1586	0.1199	0.3603	0.1040	0.1476	0.0556	0.3064	2.0574	0.5565	0.0814	0.1170	0.3283	0.2801	0.0937	0.0197	0.3334	0.0709	0.2329	1.3217	0.0515	0.3745	2.0045	0.1028	0.1724	0.0324	0.9116	0.1000	0.8038	0.1830	0.1779	0.1134	0.0557	0.6440	0.1107	0.2933	0.7296	0.1217	0.4765	0.8070	0.0543	0.0415	0.0518	0.1198	4.5002	0.0688	4.2607	0.2166	0.2422	0.1424	0.9925	0.9048	1.8722	0.0490	0.8271	0.1496	0.1045	1.2099	0.1711	0.2764	0.0918	2.9340
galactinol	0.7652	1.4114	1.3011	1.2203	1.0805	0.7313	0.4447	0.8677	0.5090	0.9094	0.8859	0.5020	0.8086	0.7061	0.8034	2.8949	2.2530	1.0709	1.0423	1.6963	0.8112	1.8396	0.5420	5.2999	1.8960	1.3462	1.6355	0.6080	1.7041	1.0605	0.7591	1.0310	0.7800	1.0692	1.2281	1.3541	0.6688	1.0874	2.1271	0.5428	0.7496	0.6071	0.9849	1.1039	0.4430	0.7313	1.3211	0.7687	1.2438	0.4404	1.1204	1.1265	0.9736	1.3315	0.7739	0.5481	0.8772	0.8547	0.2927	0.2962	1.6589	0.7548	0.5142	0.6297	0.7252	0.7096	0.6705	1.1586	0.6314	0.6332	0.5177	0.9815	0.7139	0.7869	0.7635	0.6045	0.7965	1.1161	1.6320	1.4574	0.9684	0.4933	0.7886	0.2632	0.8486	0.8234	0.9945	0.6132	0.5463	1.3853	0.6340	0.3023
galactonic acid	0.3250	1.0798	0.5238	0.7792	3.8302	0.5962	2.6981	1.2895	0.2780	0.6695	0.5009	0.2576	0.1138	0.1329	0.1752	3.6638	0.2677	4.1390	0.2783	2.6483	0.1266	0.2793	0.2517	1.0155	0.3818	0.3702	0.2338	1.2622	0.3395	0.2113	0.2467	2.3749	1.8665	0.5943	0.1649	0.1699	1.7455	0.1282	0.1896	1.0024	4.0963	1.2277	0.4003	0.4169	1.8759	1.5368	1.2328	1.1278	2.6489	0.1790	0.1664	0.2953	2.2433	0.6284	2.5699	0.2100	1.8368	2.3458	0.4727	1.6011	1.1848	0.1620	0.4880	0.4604	0.2012	1.6315	0.2247	0.6551	0.1389	2.2173	2.2815	1.0187	0.8284	0.0990	1.3255	0.1536	0.7689	3.0238	0.1044	0.4147	0.1580	0.2147	0.2439	1.1563	0.2410	1.4901	1.8270	0.1981	0.2865	1.6114	0.2529	2.6241
galacturonic acid	0.3571	0.6475	0.3575	0.2868	2.1202	0.1966	1.3728	1.3867	41.1164	0.2553	0.4394	0.2313	0.1614	0.3316	0.3298	1.9135	0.6956	1.3321	0.3538	0.8182	0.9935	0.4343	0.4861	0.9209	0.4010	0.9112	0.3187	0.9639	0.2438	0.1693	0.7049	0.5365	0.8275	0.2461	1.6656	0.3663	0.6684	0.2479	0.1989	0.3247	0.6563	0.5240	0.7960	0.4574	0.5874	0.1919	0.3598	0.5083	0.5615	0.4473	0.0888	0.3330	0.6489	0.3289	0.9283	0.2789	0.7498	0.0735	0.3080	0.0934	0.7118	0.3765	0.0796	0.2012	0.5162	0.4528	0.3575	1.3201	0.5213	0.4861	0.7895	0.6605	1.6299	0.2128	0.1628	0.2923	0.2382	1.1337	0.4283	0.0814	0.2923	0.8002	0.2840	0.6184	0.9311	0.6078	0.3210	0.2683	0.3390	0.6688	0.1929	0.7692
glucoheptulose	0.9542	0.8976	0.8394	1.1904	1.0707	2.9080	1.5915	2.0443	0.6599	1.1548	3.3398	0.9090	0.4739	0.6130	0.7747	1.2211	1.7613	0.7440	1.1144	2.1931	0.9009	0.5952	1.6271	0.5046	1.7484	0.8054	0.6340	1.9198	1.3861	0.7440	0.9656	0.8443	1.2890	0.8329	1.3942	0.7327	1.3796	0.9057	0.5467	0.4221	1.1241	0.6566	1.5171	0.5580	0.7812	0.5176	1.5413	0.9575	0.6033	0.4804	0.4674	1.2211	1.1063	0.7634	0.8491	0.6777	1.5656	1.9036	0.3833	0.5822	1.1192	0.5240	0.9866	0.6437	0.8604	0.9769	1.3748	0.9510	0.4092	0.9639	0.9850	0.5208	2.1123	0.7844	0.5224	1.0206	0.4755	1.3521	0.4901	0.1116	0.7682	1.2826	0.2992	0.6761	0.4787	1.9667	0.3396	0.6550	0.4658	1.2163	1.3181	0.4593
gluconic acid	0.5772	0.8532	0.1942	0.2040	2.9973	0.1352	2.2887	1.3003	0.0962	0.1307	0.4212	0.1095	0.1144	0.4761	0.0538	2.8529	1.1603	3.5134	0.0471	0.5878	1.5992	0.4522	0.1975	0.7858	0.2097	3.1066	0.1075	0.9880	0.0883	0.9703	2.1755	1.9695	1.4505	0.3035	4.1968	0.2672	1.3583	0.2190	0.2414	0.7754	2.3606	1.7638	1.1966	2.6575	1.4519	0.2655	0.2467	1.4640	2.1020	1.1537	0.0874	0.2444	1.7286	0.3020	1.9976	0.1891	1.4430	1.8436	0.6004	1.2353	0.3820	1.5490	0.1956	0.2402	1.7766	1.3092	0.1967	0.1573	0.3376	1.7333	1.7490	0.7959	0.6426	0.1551	1.1127	0.3402	0.1683	2.6268	1.1448	0.7329	0.1849	1.2167	0.2391	0.9072	2.1363	1.1758	0.2792	0.8997	0.2283	1.2512	0.1863	2.0401
gluconic acid lactone	0.7176	1.3135	0.5554	0.4416	2.0402	0.4450	1.1986	1.8802	0.1588	0.2276	0.5813	2.0199	2.1145	0.9215	0.2388	1.5907	1.5265	2.1438	0.1352	0.7920	2.1247	0.8280	0.2929	0.7841	0.4225	2.3117	0.4844	1.2448	0.2050	1.1739	1.0961	1.9422	1.7394	0.5227	2.2891	0.4810	0.7672	0.3842	0.4315	1.0578	1.3169	1.0195	1.2088	1.5884	1.4893	0.5013	0.4495	0.6962	1.0454	1.3913	0.1724	0.4168	1.9928	0.5531	1.8667	0.3571	1.5512	1.9872	0.7469	0.3875	0.5835	0.9328	0.3853	0.4146	1.1288	1.5129	0.3289	0.3233	0.5024	1.9602	1.5850	0.1712	1.9422	0.4258	1.2662	0.5712	0.3808	2.4739	1.3372	0.6556	0.3075	1.3485	0.4405	1.1446	1.1682	1.0815	0.4844	1.0285	0.3402	2.0221	0.2963	1.0916
glucose	0.1445	0.2125	0.4141	0.3652	0.5275	0.2472	0.3524	3.3876	19.8067	0.1541	0.1471	0.3865	0.1205	0.1522	0.1820	0.5208	0.3240	0.5507	0.1412	4.7271	0.4693	0.1835	0.3449	0.2628	0.2367	0.3184	0.4292	17.7254	0.1560	0.3120	0.6322	2.6444	0.3635	0.2412	0.9194	0.2698	0.2662	0.3780	0.3689	0.2721	1.7499	0.9790	0.3294	0.3023	0.3673	0.5189	1.5380	0.3196	0.3243	0.2039	0.2972	0.3573	0.4208	0.4037	0.4145	0.4934	0.3807	0.4281	0.4176	0.1315	0.4661	0.1935	0.2191	0.5295	0.2106	0.4544	0.2301	0.2400	6.6024	2.4865	0.3199	0.2355	1.0320	0.2042	1.4273	0.2921	1.5464	0.9262	0.2126	0.1945	0.2988	0.3053	0.2658	0.2689	0.3267	0.3531	0.9206	0.2189	0.2801	0.2419	0.1986	0.2628
glutamic acid	0.5716	0.2665	1.7535	0.8381	1.1703	0.6643	1.0003	0.8034	0.6566	0.7261	1.7226	0.4558	0.3746	0.8227	0.8574	1.1085	2.9469	0.9154	0.2974	0.7493	0.7223	0.3669	2.4719	0.5291	1.4020	0.7184	0.7300	0.5253	0.5446	1.3170	0.5484	1.0428	1.3016	1.2012	2.3715	0.7029	0.3399	0.9579	0.7029	0.4403	0.1931	0.6102	1.3827	0.5562	1.4677	1.7689	0.4287	0.4866	0.9385	1.4136	0.9231	0.8227	0.7300	0.7107	1.6144	1.7573	1.0390	1.1432	0.2974	0.2549	3.7194	0.4017	0.4635	1.2514	0.3206	0.7995	1.5140	2.1590	1.4291	0.5678	2.1243	0.6914	0.7956	0.3399	0.7223	2.1359	0.5793	0.7995	0.2279	0.6489	0.6373	5.0789	0.5948	0.3553	0.2974	0.4751	4.0825	0.3746	0.6489	0.3708	0.8767	0.3399
glutamine	0.9456	1.3497	0.5083	0.1927	0.9543	0.5458	1.6760	0.4624	0.3304	1.0213	0.3358	0.5994	0.5667	0.6611	0.2662	2.1059	0.4224	1.4794	0.2227	0.1317	2.0249	0.1653	0.8709	0.7160	0.3127	0.7436	0.1771	0.4431	0.2042	1.6808	1.2806	0.6505	1.5867	0.6863	2.7590	0.4127	1.5028	1.0209	0.9253	0.5230	1.5190	2.1755	2.0093	0.8251	1.8897	1.0533	0.8718	1.5371	2.5606	2.0120	0.7123	0.2688	1.9330	0.3772	0.7024	0.7213	1.2076	1.8603	1.2224	0.8180	0.3926	1.3737	0.6688	0.8371	2.8684	1.0398	0.2305	1.0609	1.1443	2.0901	1.0773	0.6301	0.9066	0.3779	0.8154	0.7956	0.3076	1.8886	0.6238	0.4325	0.6395	0.9941	0.3296	1.0833	1.0630	2.1721	0.5391	2.1018	0.8615	0.9513	0.3226	1.6396
glutaric acid	0.3971	0.7220	0.5505	1.1733	0.4242	0.3971	1.3944	4.2464	0.7220	2.2293	0.6137	1.1462	0.8078	0.7491	0.5009	3.7410	0.6498	0.6589	0.9025	1.0154	1.8502	0.3069	0.9928	1.0515	0.5235	0.9296	1.0830	1.8998	0.6363	1.2816	0.6363	0.9161	0.5370	0.6995	2.0533	0.5505	0.6408	1.0515	0.4738	1.5027	0.8123	0.9567	1.0289	1.9811	0.6182	0.7311	1.5659	0.6859	1.4847	0.4152	0.6679	0.7040	0.5776	1.2545	1.4937	0.8664	0.9251	0.7311	0.6453	1.1778	0.7626	0.9477	0.8078	2.0849	1.4215	0.7717	0.8529	2.4368	1.0740	0.7536	1.0018	0.7040	1.1778	0.6453	1.1101	1.1552	0.7175	0.9702	0.7672	0.7852	0.9928	0.7717	0.4016	1.3267	0.5235	1.0605	0.7220	0.5912	0.6318	0.9116	0.4829	0.6543
glycerol	0.1005	1.5445	0.4164	0.4923	0.6336	0.6084	10.5558	0.8445	0.5480	0.7154	0.5723	0.4157	0.7746	0.4741	0.6559	0.2522	0.7632	0.3474	0.5591	0.4310	0.4867	0.3582	0.8079	18.9282	0.3096	0.5579	2.0435	8.2981	1.0741	0.1785	0.2291	0.8779	0.4020	0.3520	0.3095	0.8130	0.4332	0.3924	0.3751	1.3402	0.7003	0.2262	0.2988	0.6131	0.5893	0.2946	0.4120	1.0506	0.2080	0.3010	0.1404	1.4645	0.4936	0.4825	0.4836	0.2495	0.6172	0.7619	0.5003	1.0914	0.4232	0.7171	0.5355	0.3872	0.4231	1.1354	0.8601	1.0279	0.2862	0.4116	0.3952	1.1697	1.4466	1.4015	0.3546	0.4751	0.6037	0.5285	0.8750	1.6119	0.3430	0.5151	0.7492	0.1353	0.5703	0.4945	0.4773	0.6679	0.5795	0.4719	0.2037	0.4723
glycerol-3-galactoside	0.6503	0.9941	2.2045	1.4391	1.1752	0.5278	0.3288	1.1192	0.7113	0.7473	0.7354	0.5981	0.9588	0.8912	1.0562	1.3558	1.5643	0.9315	0.4914	3.0501	1.1434	0.3588	0.0843	0.0412	0.1136	2.1231	0.3795	0.8623	2.1265	0.7826	1.8229	0.6483	0.5079	1.9794	1.7837	0.5734	0.3800	0.9103	0.7779	0.2965	0.7288	1.4747	1.3554	0.8743	0.3424	0.7916	1.3136	0.9393	2.0806	1.7740	1.1014	1.6150	1.4213	1.1208	1.5176	0.7193	1.3585	0.7900	0.5603	0.1580	0.5089	1.0732	0.1593	1.0443	0.4051	0.3058	0.5105	1.8488	1.1584	0.8986	0.3015	1.7387	0.4790	1.1204	1.2388	0.6066	1.3331	0.7308	2.4932	0.7116	2.9060	0.7417	1.1210	0.1652	1.2659	0.9612	1.1216	1.4448	0.8269	0.8151	0.5844	0.1166
glycerol-alpha-phosphate	0.9022	0.8156	0.8996	1.5002	0.6604	0.8933	0.6693	0.8831	0.7953	1.1452	0.3576	0.8487	0.7393	1.1706	1.5231	0.4963	1.3004	0.8233	0.9212	1.7000	1.6338	0.9811	0.4594	1.6173	0.8551	1.2241	0.4886	1.3335	1.1223	0.2876	0.5268	1.8043	0.6960	0.9849	1.3475	0.8551	0.9887	0.9492	0.5726	0.4390	1.8578	0.3117	1.0103	1.1108	0.3105	0.0725	1.2432	0.9581	0.5166	0.5382	0.5790	1.0459	1.5715	1.4213	0.2405	1.0090	1.1719	0.4886	0.8525	1.1617	0.9314	0.3703	1.1325	1.9468	0.2647	1.0905	0.6884	2.6543	1.0625	0.9391	0.1972	0.0763	6.3622	1.1656	0.5230	1.1770	0.8385	0.4110	0.5166	0.7622	1.4086	0.7991	1.0396	1.0498	0.9429	0.9671	1.2241	1.0561	1.2126	1.0714	0.6426	1.7929
glycine	0.4488	0.8636	0.3497	0.4433	0.6070	1.1479	1.1378	0.6005	0.2436	0.5193	0.3923	1.9902	3.0044	1.0553	0.6782	0.5936	0.8472	1.3843	0.4044	0.1498	1.3813	0.7597	0.5974	0.3602	0.3135	0.9097	0.4815	0.2748	0.8069	0.7307	0.6010	0.3025	0.8189	1.1666	0.3391	1.0405	0.5027	0.6609	2.8368	1.5969	1.2215	1.7846	2.6498	0.5806	1.1116	0.8954	0.5891	1.6180	1.5063	1.7942	0.9022	0.3765	1.1145	1.8906	0.1819	2.1204	0.5747	1.0620	1.8467	0.4433	0.9038	1.1507	0.8419	1.4724	1.2392	2.2549	2.2869	0.5732	1.2732	1.5873	1.1714	0.9930	0.3799	1.7706	0.6382	1.2231	0.8129	0.7626	1.7096	2.0643	1.5034	0.6420	0.6002	0.8571	0.7251	0.6961	0.7869	1.2208	0.4727	0.8132	0.4094	0.5570
glycocyamine	0.3684	1.4821	1.0201	0.2925	0.4822	0.7323	1.5725	0.0778	0.0966	0.3841	0.1867	0.2221	0.6332	0.2989	0.1206	0.6797	0.2688	1.4642	0.2027	0.6416	0.6228	0.3109	1.3837	0.8728	0.6154	0.9709	0.6895	0.4942	0.5038	0.3094	1.6614	0.8412	3.7484	1.5279	1.1130	0.9666	0.7040	0.3884	0.8999	0.9835	1.1988	1.5854	1.7226	1.4726	0.7098	0.8488	1.0100	2.0554	0.6231	0.8879	0.5865	0.1608	0.7624	0.8513	0.5760	0.6526	0.8510	0.5662	0.3644	1.7294	1.4769	0.6978	0.7015	1.2025	1.5196	0.8790	0.9832	1.4950	1.7829	0.5837	0.9177	0.4170	2.5484	1.0940	0.9762	1.7906	1.1862	0.4087	1.1539	0.9952	1.0995	2.5121	1.0260	0.6145	4.4782	1.3320	1.1124	0.5899	2.3900	3.0411	0.7513	0.1928
glycolic acid	0.9229	0.7743	0.3282	0.8309	0.3121	0.5277	0.7907	0.2446	0.7907	0.8766	2.0267	1.2206	1.1084	0.7421	1.1067	1.1269	1.4494	0.6302	1.0249	0.4525	1.3846	0.7521	1.4477	0.8635	0.4545	0.9747	1.4630	0.1442	0.7931	1.4838	0.8435	0.5822	1.6914	1.0343	0.7268	0.9808	0.8869	0.7187	1.2682	1.4036	0.6536	3.0666	1.5573	0.6926	1.1564	1.0654	1.3836	2.1807	1.4837	1.0577	0.1196	0.8541	0.9792	1.1457	0.7579	1.1574	0.9113	1.0827	0.6641	0.4497	1.3705	1.0980	0.6804	0.8662	0.9204	0.9846	2.1437	1.8448	1.6200	1.1699	0.7091	0.6361	0.5385	0.9923	0.8805	1.4122	0.9114	0.7027	0.8373	1.1785	1.1069	1.0022	0.7671	0.5204	1.5033	0.9363	0.9911	0.9283	0.9550	0.6325	0.7204	0.8352
guanine	0.1638	1.7645	0.8785	1.1614	2.1740	0.3946	1.1391	0.5807	0.9604	0.2978	1.4444	1.2285	0.4542	0.8190	0.8413	1.1019	0.1936	0.2755	0.5509	0.5286	0.3425	0.4244	2.9930	0.7966	0.8711	0.2606	0.6626	0.1936	1.1019	0.5807	2.0995	0.8413	2.8813	1.2657	0.4095	0.9232	1.0200	1.0274	0.2829	1.2880	1.0572	0.6031	0.8115	4.0204	0.6924	2.6654	1.5412	1.5560	0.7147	0.6477	0.2755	0.8487	0.8711	0.4839	0.2457	0.8041	0.6403	1.1763	0.4988	0.8487	1.5039	1.0125	2.0995	0.9977	0.8562	1.2657	0.7817	1.2806	0.7073	1.8836	0.5509	0.4765	1.6826	0.9679	0.4393	2.0251	0.3797	1.1987	0.1638	1.8315	0.2978	1.0647	1.3327	0.6403	0.2085	1.7124	0.9530	1.4295	1.2210	1.3252	1.1838	0.3053
heptadecanoic acid	0.7412	0.5948	0.4802	1.0733	7.0135	0.4534	0.9687	1.8128	2.3206	1.1151	2.5841	0.9361	0.6885	1.8672	1.4849	0.5864	0.8056	0.5454	1.7375	2.6853	1.7626	0.9068	0.3672	1.2925	0.5822	0.6717	2.7003	0.9277	4.3584	0.6843	0.3698	0.6609	0.6960	0.3338	0.3681	0.5362	0.4952	0.6483	0.6801	0.9001	3.6230	0.5697	0.5279	0.6107	0.3890	0.2995	1.2130	0.3037	0.8926	0.4969	0.4275	0.6968	0.7111	0.8265	0.5672	0.4860	0.6617	0.7487	0.2409	0.6333	0.1882	0.5053	0.3890	1.9960	0.3497	1.2941	1.4480	1.3326	0.4568	0.4367	0.8273	0.8098	0.7403	0.6073	0.7144	0.3388	1.8337	0.5488	0.8215	2.2528	0.0878	1.7735	0.6324	0.3815	0.6533	0.6065	2.0386	0.4827	0.4885	0.5262	0.6600	0.4158
hexitol	1.2812	1.0569	1.5810	1.5568	0.9281	2.0876	2.2398	1.1774	0.9206	0.6595	1.1961	1.2995	0.4533	0.5650	0.9298	0.7451	0.9789	0.9208	0.9442	2.8500	0.7394	1.8270	3.7659	0.4577	2.1586	0.3258	0.5443	0.4812	1.6616	0.5919	0.7076	0.6732	1.2521	1.1346	1.8346	0.8555	0.7106	0.7900	0.7914	0.4662	2.1465	1.5072	0.7978	0.7886	1.6193	0.9536	1.3755	0.7483	0.4400	0.9178	0.5377	0.3726	0.5074	0.8290	0.5146	1.1321	0.9531	0.8101	0.9601	0.2876	1.4889	0.2593	0.6666	0.6840	0.9679	1.2449	0.4718	0.4976	0.8714	0.7062	0.4037	1.2274	0.3018	1.0318	1.4083	0.5346	1.4393	0.8968	0.4816	0.8242	1.7492	0.4090	0.5875	0.4794	0.3623	1.1011	1.2354	0.4454	0.7739	0.8827	0.3521	2.8744
hexonic acid	0.5876	0.7986	0.9548	0.7596	9.2314	0.5262	1.0739	1.3518	25.6275	0.6592	0.6871	0.3459	0.6387	0.3747	0.4342	0.3868	0.7373	1.4197	0.8005	0.9335	0.4026	0.1897	1.0041	0.4667	0.7503	0.5922	0.2510	0.5179	0.5746	0.3598	0.7447	0.6127	0.9363	0.6871	0.6248	0.4546	0.5913	0.7391	0.0818	0.4788	0.5904	0.4584	1.0432	0.4100	0.4463	0.5365	0.5653	0.8070	0.4240	0.2864	0.2185	0.5420	0.8963	1.0915	0.8423	0.5504	0.8089	0.4109	0.4667	0.3598	0.7670	0.1423	0.6601	0.1013	0.4965	0.5021	0.6378	1.0395	0.6397	0.7057	0.7726	0.4612	2.5577	0.2529	0.4844	0.5978	0.4584	0.5988	0.6146	0.4872	0.7550	0.4863	0.5904	0.4119	0.7903	0.7894	0.8544	0.2296	0.7001	1.0739	0.3431	0.8544
hexose	0.6637	0.7353	2.9067	1.0137	1.5858	2.4847	0.9469	0.8741	0.1802	0.6083	0.4918	1.1603	0.8160	0.7558	1.1607	1.0473	0.9207	1.2327	1.0700	1.1778	1.0927	2.7387	0.8954	0.3609	1.4706	1.4488	0.4399	0.6301	0.7218	0.6515	1.0220	8.5485	0.7689	2.1648	1.1939	0.8627	1.1660	0.8103	0.5267	0.5332	0.6716	0.8596	1.4688	0.7955	0.2941	0.7335	0.9958	0.6358	0.6554	0.6349	0.3639	0.7820	0.9138	0.7981	1.8445	0.6148	0.9884	0.4137	1.1154	0.3801	1.1865	0.5804	0.6834	0.6380	0.6179	0.5690	1.6272	1.3580	0.7532	1.2860	0.7078	0.4159	1.3113	0.6886	0.5551	0.7043	0.6061	0.7444	1.2834	0.4372	1.2589	0.7209	0.7087	0.4425	0.8540	0.6166	0.8723	0.7318	0.6079	0.8435	0.5725	1.1773
hexuronic acid	0.9027	0.5337	1.3492	1.6314	0.7029	1.4506	0.5235	2.3187	2.5201	0.8690	0.6753	2.1337	0.4561	0.4079	1.0873	0.6067	1.2282	0.5635	0.8204	5.1836	1.1502	0.5042	1.9802	0.7067	4.8554	0.5505	1.9354	1.0283	0.9857	0.7703	1.6662	0.1686	0.7005	0.8860	0.5792	0.8767	0.7237	0.7535	0.6391	0.4956	0.5536	0.4718	1.0994	0.4968	0.5609	1.0967	2.1072	0.5444	0.4889	0.4556	0.3843	1.4655	1.2065	1.0604	1.2245	1.3421	0.8618	0.8650	0.4703	0.1607	1.0705	0.4041	1.2600	0.9757	0.4379	0.6845	1.0109	0.0976	1.1001	0.7105	0.7328	1.1917	0.7879	0.9038	0.7789	0.8922	0.8926	0.7811	0.9155	0.7087	1.1440	0.8846	1.2080	0.5447	1.4802	0.8571	1.1859	0.4259	1.1293	0.9163	0.6581	0.3920
histidine	0.2879	0.2161	0.9677	0.0886	0.0417	0.5354	0.1284	0.1028	0.0960	0.0233	0.0400	0.6308	0.8626	0.6280	0.2599	0.8533	0.0495	0.1034	0.0114	0.0065	0.4879	0.0341	1.0230	0.3106	0.0124	0.0301	0.0423	0.3967	0.0438	2.0898	0.5190	0.3596	2.4906	1.5932	1.0142	0.9947	1.0579	0.4714	4.0469	0.1228	1.3114	1.1234	2.3678	0.6324	1.1766	7.5646	2.9652	0.8044	2.5780	1.4175	3.2411	0.0363	2.0846	1.5049	0.1504	3.3124	0.7025	2.0838	0.5779	0.0637	0.3548	0.7056	1.6045	3.1441	1.1896	0.9638	0.1826	0.1935	2.8695	1.8645	0.6376	0.1238	0.3992	1.2147	0.2887	1.5599	0.7725	0.8071	0.0666	0.1100	1.5103	0.8928	0.1477	0.5803	0.3288	2.4138	2.0991	4.5707	0.3845	0.0547	0.8672	0.3237
hydroxylamine	0.6711	1.1627	0.2753	1.5936	0.3917	0.5968	0.5551	1.3944	3.6671	1.0278	4.4135	0.5080	1.2719	1.7903	3.9211	0.7824	0.9907	0.7966	4.5593	1.3671	0.2014	1.9052	0.3363	0.5608	0.4027	0.9196	3.1118	0.6260	3.0212	0.3454	0.5716	0.3706	0.6280	0.4404	0.3549	1.2953	0.1933	0.7876	0.8106	1.8931	0.7830	0.7878	0.5401	0.5348	0.6435	0.2617	0.6339	0.6865	1.2404	0.1409	0.5795	1.1160	0.8853	0.8573	0.4098	0.4695	0.3777	0.7491	0.5655	1.5109	0.7275	1.0534	0.7968	0.3576	0.7093	0.4534	2.0086	1.2869	0.4644	0.5911	0.8033	0.5419	0.3251	2.5946	0.7352	0.2887	0.9830	0.4571	1.4865	3.2368	0.3360	0.1777	0.8628	0.8341	0.9692	0.8518	0.5688	1.2843	0.5667	0.4491	0.2869	0.6262
hydroxyproline dipeptide NIST	0.3919	1.0049	1.9200	0.0227	1.8486	0.4547	1.3087	0.1145	0.0086	0.0547	0.0269	0.2378	0.1536	0.1289	0.4817	1.8071	2.0163	3.0532	0.1287	2.5710	1.4254	0.1674	0.3034	0.4789	2.1207	3.0254	0.2583	1.2297	0.1319	0.9907	0.9486	1.4747	2.4973	0.3169	0.1703	0.1462	5.8896	1.0852	0.2378	0.2058	1.5695	0.9013	1.0147	1.9865	0.2854	0.6436	1.1804	1.2320	1.8082	1.2016	0.1716	0.1837	1.9925	3.1242	0.7490	0.8832	0.5023	0.2287	0.1123	0.8054	0.4029	1.8653	0.2124	2.4623	2.1298	0.0611	0.2317	0.2986	0.4915	0.7916	1.1507	0.3531	1.0143	0.0440	0.3631	2.2443	0.2277	0.5979	0.3604	0.5514	0.3197	4.4940	1.2298	0.1397	1.2821	0.5275	1.7256	0.1354	0.6844	0.6508	3.0341	0.5078
hypoxanthine	0.1017	1.1344	0.6556	0.5987	1.6377	0.2641	1.6382	0.0999	0.2449	0.3027	0.2817	1.5986	0.2264	0.1247	0.2506	0.7087	0.3895	0.4372	0.1667	0.2847	0.3748	0.0798	4.0610	1.2995	0.7492	0.3886	0.2582	0.3262	0.3653	0.9742	4.0016	0.8689	2.9890	1.6178	0.4810	0.6376	3.1078	1.0092	0.5551	0.8538	0.8766	0.4982	0.8520	3.7341	1.5428	2.8324	2.0665	1.3088	0.5219	0.7501	0.3034	0.5594	0.4692	0.3233	0.6796	0.6805	0.5723	2.0846	0.2347	0.4539	1.3885	0.7205	3.1424	0.3888	2.1214	0.6220	0.5949	0.3357	1.1567	1.3192	0.9096	1.1247	2.3336	0.8305	0.3615	3.7605	0.3678	1.0923	0.2743	0.2881	0.3023	0.5860	0.4439	1.8524	0.2779	1.0810	1.3795	0.4801	1.2785	1.2717	0.9493	1.4751
indole-3-acetate	0.7116	0.2374	0.0682	0.2226	0.7895	1.6974	1.5489	0.0936	0.3919	3.0975	0.4764	0.2737	0.7995	0.6797	0.3813	0.3650	1.1547	0.7933	1.0084	0.7208	0.8782	0.9263	0.3103	1.6155	1.1245	0.4629	0.7232	1.4174	1.0112	2.2625	0.3812	0.5709	0.3819	0.3145	0.3274	0.8861	0.5981	0.4178	2.4079	0.7445	0.7527	3.1071	1.4348	0.1597	1.2098	0.2008	0.2429	0.4200	1.2541	1.4220	0.3682	0.2662	0.9556	2.9816	4.1824	2.3739	0.2931	1.2983	0.5305	0.3387	1.4279	0.9310	0.2395	0.8234	0.9355	0.4788	1.9039	0.8313	0.7122	0.6152	1.2085	1.8079	0.3000	0.3124	1.7523	0.2264	1.8475	0.1116	1.8411	1.7031	0.5959	0.3605	2.4008	1.3433	3.9036	0.5934	0.5435	0.1508	2.4943	1.1234	0.4473	0.9678
indole-3-lactate	0.6960	0.9020	1.1312	3.0487	2.2722	1.6863	0.7149	0.9237	1.5419	0.4163	0.7380	1.0562	0.5425	0.3546	0.8719	0.2166	1.1130	0.9378	0.6553	0.7541	1.1620	0.3007	0.5453	0.4962	1.9757	0.6665	0.7121	2.9380	1.7157	0.7927	0.4457	3.3067	0.4114	0.4661	1.2791	1.0737	0.4864	0.2670	0.8529	0.4261	0.3862	0.3378	0.8445	1.3022	0.3441	0.2726	1.0534	0.5922	0.4191	0.4563	0.3308	0.7296	0.8158	0.8992	0.7142	0.5313	0.4766	2.1432	0.5999	0.5775	0.6896	0.5144	0.6448	0.4464	0.4114	0.3413	0.4338	3.6410	0.8340	0.3077	0.4780	0.2264	3.3193	0.3981	0.5348	0.3084	0.5705	12.1333	0.4815	0.9847	0.6062	1.0674	0.6553	0.5074	0.4380	0.4948	0.8312	1.1908	0.5698	1.4704	1.3814	0.3680
indoxyl sulfate	0.3432	1.7848	0.3160	0.4306	1.4663	1.3823	2.4988	1.6874	0.3447	0.4156	0.6093	1.1280	1.0351	0.7149	1.0908	2.7960	2.2637	3.0385	2.5861	7.1210	0.6393	0.9704	0.4741	0.5446	2.1582	4.2220	0.9269	1.0769	1.7431	0.0580	0.4668	0.3684	1.4285	0.0878	0.7618	0.3750	0.6042	0.5639	0.6689	0.8734	1.1098	0.5961	0.6263	2.6419	0.3490	0.6782	0.8587	1.0543	1.5627	0.2121	0.2013	0.7478	1.1810	1.9968	0.1252	0.7543	0.1912	0.3265	0.1658	1.0415	0.6741	0.4808	0.6451	0.5080	1.3535	0.1071	0.5843	0.6622	0.4912	0.8120	2.4376	0.1993	1.7618	0.6447	0.1309	0.9725	0.1993	0.4821	1.6359	1.1426	0.1950	0.0681	0.8398	0.5110	0.9007	0.1245	1.4004	1.3330	0.1463	0.9643	0.4337	0.6724
inosine	0.3053	0.6014	0.6569	1.0270	1.4248	0.2591	0.7586	0.5829	0.7216	0.4626	2.4055	0.1665	0.4996	0.9159	2.0076	0.6939	1.0917	0.4996	1.2675	0.6661	0.4811	0.4348	0.2035	0.8697	0.6384	1.0825	1.4525	11.2502	0.8142	1.0547	0.7864	1.1102	0.7124	0.4533	2.2574	0.4718	1.8689	0.7401	0.6199	1.3785	0.8327	1.0547	1.0455	0.8142	0.7401	0.5088	0.9159	1.1287	0.5459	0.6661	1.8596	0.5366	0.6476	0.8512	1.2582	0.2405	1.1472	0.3516	0.5551	0.8234	1.2027	1.3600	1.0825	0.3608	0.9529	0.7957	0.7772	1.2120	1.2212	0.5921	0.7864	0.6199	2.1742	1.2675	0.4996	2.2389	0.5736	0.3516	0.9159	1.0362	0.7309	0.3516	0.6384	0.5366	0.9067	0.8512	1.8689	0.7772	1.0177	0.4348	0.8419	0.8049
isocitric acid	0.8063	1.0132	0.9474	0.9469	1.7647	0.8963	0.7822	0.2618	0.6409	0.9538	0.5440	0.8174	0.8396	0.6380	0.9834	1.2447	0.6852	0.9088	1.0236	1.1725	1.6359	0.8293	2.3078	0.8056	1.4856	1.3351	0.7338	0.9615	0.6798	0.9088	0.7898	1.7570	1.0447	1.5794	1.5380	0.5393	0.7602	1.0817	0.7588	0.6723	0.6238	0.5531	1.4116	1.3064	0.5690	0.8831	1.0722	1.2073	0.3857	1.0242	0.4212	1.2166	1.1464	0.8108	1.8874	0.8414	0.9602	0.4712	0.5898	0.6606	1.4366	0.8499	1.0091	0.5696	0.7918	0.5639	0.9437	1.1745	1.7169	0.8733	1.2164	0.9025	1.5087	0.8531	0.9603	1.2993	1.0286	1.4102	0.6805	0.6156	1.2521	1.3440	1.0665	1.1494	1.4784	0.9886	1.1387	0.5865	0.7793	1.3245	0.7058	1.6646
isoleucine	2.0944	0.5031	0.5903	0.2507	0.4106	1.3806	0.6755	1.2071	0.9703	0.3028	0.3103	1.9133	0.6307	0.4702	0.3902	2.4050	2.5516	2.3442	0.4887	2.2714	2.3305	0.4932	0.6481	0.6163	1.7165	0.7245	0.3713	0.5010	0.6629	1.9435	1.4176	0.4530	1.5914	0.6371	0.7490	0.6914	0.5848	0.5999	2.1072	0.5017	2.1830	2.0458	0.5430	1.8133	0.5697	0.7595	0.7102	1.6007	0.8648	0.4192	0.7467	0.5195	2.0149	0.5716	1.7930	2.0757	0.7245	3.3254	1.6343	0.4165	0.5809	0.5583	0.6220	0.5980	1.8366	0.6339	0.6213	0.1859	0.7321	1.6309	0.4055	0.3923	1.0031	0.6512	0.4480	0.6131	0.4830	1.7763	0.6647	0.4674	0.5110	0.6389	0.3494	0.6101	0.4371	0.7451	0.8835	0.7976	2.2326	0.4836	1.9987	0.5745
isomaltose	0.2760	0.4299	1.8472	0.8692	0.6514	0.1258	0.2628	0.5294	0.5519	0.2046	0.9067	0.3191	0.2835	0.1314	0.5988	0.3661	0.4055	0.5801	0.2929	1.2108	0.4843	2.0049	0.3905	0.1389	0.4956	0.3473	0.5181	0.4449	0.2778	4.5880	0.5069	0.7434	0.4205	0.5144	3.6250	0.5031	0.4092	0.1502	0.7284	0.5857	0.3886	2.3691	0.6401	0.7565	2.7821	1.2221	1.9749	0.5801	1.7402	0.1877	1.4943	1.9918	0.4749	1.8097	1.8941	1.2840	1.4342	2.0293	0.2328	0.3980	1.0813	0.6458	0.3830	3.7920	0.5575	0.8448	0.3379	0.9931	1.9148	0.5031	0.4430	0.3116	0.8973	1.4342	1.3760	0.7002	1.5806	2.0687	3.7902	0.4862	0.6345	0.3492	2.0349	0.2309	0.8260	1.0944	1.2371	0.3754	4.1525	1.7233	0.6007	0.1952
isothreonic acid	0.8426	0.7825	1.3218	1.2063	1.6045	0.9092	0.9105	1.6336	0.5705	0.6770	0.6232	0.9577	0.5259	0.6138	0.9915	1.4418	0.9707	1.3644	0.7967	1.1493	1.3078	0.6613	1.6193	0.7287	1.6429	0.9583	0.4410	0.7808	0.5607	0.7565	1.1432	1.5133	1.0492	1.3504	1.7869	0.9337	1.1172	1.0325	0.6571	0.6352	0.8091	0.8324	1.0568	1.2811	0.8712	1.2033	1.0912	0.9959	0.7147	0.8004	0.4192	1.1179	1.1152	1.0162	1.8718	0.9166	1.0618	0.8072	1.1006	0.5678	1.1587	0.8979	1.4022	0.7699	0.7873	0.8171	0.7861	1.3318	1.0736	0.9288	0.9415	0.6995	2.1407	0.8909	0.8877	1.3498	0.9492	1.2421	0.7416	0.5645	0.8266	0.8924	0.8362	0.8574	1.1514	0.9054	1.2949	0.9899	0.9091	1.1197	0.7942	0.8417
ketohexose	2.2988	3.7916	0.2608	0.0779	5.0709	0.1310	1.4421	0.0791	0.1806	0.1156	0.1853	0.0590	0.1227	0.0779	0.2065	4.7428	3.7881	3.3149	0.1640	0.1109	3.9698	0.3104	0.0590	0.1215	0.1357	0.0968	0.1499	0.1204	0.1664	0.0838	0.1487	3.7079	2.6682	0.1322	0.0767	0.0743	0.0920	0.0378	0.0460	0.0873	2.7260	0.1652	0.1168	1.0585	0.1145	0.0460	0.0897	2.2847	3.7008	0.0897	0.0401	2.6139	0.1050	0.1263	0.4296	0.0873	5.7140	0.1876	5.7541	1.2745	3.4199	0.1086	0.1015	0.1027	0.0932	0.0755	0.9228	0.2655	0.0873	0.1534	0.0484	1.9483	4.7782	0.0909	0.3210	0.0448	0.2124	2.7296	0.4827	1.3429	0.1251	0.0673	0.0873	1.0609	0.4012	1.1742	0.0342	2.1737	0.0743	4.0371	0.0295	0.1758
lactitol	0.1356	0.3874	1.0654	0.9201	0.7070	1.1719	0.5811	0.6102	1.5496	0.8717	1.1235	0.4165	0.4552	0.9492	0.7554	0.4939	0.2228	2.6053	1.6368	1.0073	0.5327	1.4818	0.2421	0.5230	0.5908	0.6199	1.5206	0.4843	1.1235	0.6489	0.8717	0.8232	0.3487	0.9782	0.5424	2.6344	0.2324	0.6489	0.7554	0.2809	0.5424	0.9104	0.4939	0.7361	0.6392	0.2228	0.5424	0.2228	0.4358	0.3390	0.9685	0.1259	0.8814	0.6780	0.2906	0.3002	0.4649	1.0847	0.3293	0.6973	0.9588	0.3390	0.1743	0.1646	0.5617	0.3487	0.2324	0.4843	1.9661	1.0266	0.5036	0.3487	0.6780	0.8329	0.5230	0.2034	0.6586	1.6368	0.3777	1.4237	0.5327	0.1937	0.8620	0.3002	0.2518	0.3874	0.3293	2.1792	0.4649	0.7554	27.5738	0.2712
leucine	0.5263	1.9753	0.5872	2.3601	0.5041	0.4121	0.5271	1.2791	0.2763	1.8168	0.4234	0.6846	1.8367	2.9994	0.5602	1.3856	0.6684	0.7896	0.4139	0.3678	0.6438	0.2581	0.6469	2.3258	0.4076	0.8314	3.2774	0.8923	4.0029	0.5180	0.4342	0.4632	0.6796	0.7060	1.0163	1.1183	0.4822	0.7445	0.5424	2.4541	0.8545	0.7470	0.5734	0.7854	0.7605	0.9550	0.8860	0.5915	0.1232	0.7513	0.3540	0.9219	0.8250	0.9575	0.4923	0.8845	0.8542	0.9351	0.4489	2.0891	0.7030	0.7666	0.9852	1.3009	0.6062	2.2411	0.8522	1.8090	1.0807	0.5699	0.4977	1.8252	0.4883	2.8102	1.8185	0.9119	0.8022	0.6107	0.9928	0.4665	0.5669	0.9284	1.9121	0.7954	0.6235	0.6896	1.1050	2.0840	0.8801	0.6345	0.5507	0.4619
leucrose	0.8485	0.6268	0.3482	1.2474	1.2663	0.6965	1.2094	0.4242	1.2917	0.6965	1.5956	0.5382	0.3926	0.4369	0.7598	0.8168	1.1081	0.4875	1.3677	2.4440	1.0194	0.3356	0.4179	1.0954	0.9941	0.3103	0.7345	0.4052	0.7978	1.7412	0.4496	2.8999	1.6969	1.2220	0.2026	1.8235	1.7539	1.3170	0.5572	0.4812	0.5065	0.9941	0.4812	1.6906	1.0067	1.5070	1.4500	0.9561	0.3736	0.8358	0.0507	2.0831	2.2478	1.1524	1.6716	1.2157	1.3866	2.6973	0.5825	0.7978	1.2790	0.1773	1.0131	0.3736	1.1017	0.9181	1.1397	0.4052	0.3229	0.7535	1.2663	0.6712	0.5635	0.4242	1.1334	1.2663	1.0384	2.3934	1.0701	1.1144	0.3736	1.1714	1.8995	0.8738	0.7725	0.9877	1.3803	0.1836	0.6838	1.5323	0.9118	0.2596
levoglucosan	4.2675	0.6759	0.1574	1.4613	3.9795	0.7246	0.2100	1.7862	0.8806	0.9805	0.5353	0.0797	1.2346	0.2666	3.2600	1.5918	12.3299	0.4919	4.8268	1.4093	0.7988	0.0942	0.0385	0.2544	8.4719	2.1460	0.8645	1.8294	1.5765	0.0709	1.2381	0.1123	0.1771	0.4959	0.9803	1.0098	0.1782	1.8680	0.1172	2.6847	0.0261	0.0934	0.7750	0.0720	0.1058	0.1038	0.4554	1.3421	0.1773	0.1296	0.0273	0.3588	0.3376	0.0677	0.1843	0.0605	0.6904	0.0744	0.1394	0.1276	0.1380	0.1272	0.1066	0.1761	0.1478	0.0552	2.4452	0.1070	0.0840	0.3763	0.1221	0.4906	0.1252	0.4246	0.1190	0.1584	0.1284	0.9101	0.3058	0.0821	0.1502	0.1779	0.3504	0.0552	0.2312	0.0361	0.1380	12.1324	0.0936	0.1612	0.2448	0.0950
lysine	0.2684	0.5627	1.0880	0.6417	0.0290	0.3248	0.2791	0.3057	2.8454	0.0416	0.2621	0.2588	0.5633	0.2174	1.4769	0.4773	0.0120	0.1530	0.0585	0.0098	0.2596	0.0310	0.7199	0.2516	0.0354	0.0534	0.1638	0.6399	0.1919	0.4943	0.5539	0.4432	1.2051	0.6956	3.9847	1.0292	0.8727	0.4417	2.6087	1.7506	1.2749	2.4721	2.0950	0.2681	0.8463	1.4123	1.5778	0.5620	1.8563	0.6574	2.2610	0.4165	2.6579	2.1854	0.4564	3.2518	0.5109	1.2287	0.3747	0.2015	0.2356	0.6823	0.6194	2.1035	0.7686	0.6040	3.7494	0.9615	6.0732	1.4056	0.5845	0.3703	0.1873	0.5885	0.6042	1.0200	0.6806	0.9181	0.6403	0.3959	3.1853	1.2434	0.2762	0.3185	0.3158	6.2795	0.8173	2.2019	0.5581	0.1317	0.2216	0.3894
lyxitol	0.4347	0.5863	0.7242	0.6543	0.8097	0.7825	0.7414	0.7486	0.0993	0.4462	0.2978	0.5562	0.3110	0.3672	0.4318	0.6754	0.7544	0.7487	0.5694	0.8903	0.6869	0.2874	0.9111	0.4281	0.9136	0.5325	0.3187	0.5656	0.5816	1.3013	1.2951	0.9531	1.0743	1.8101	0.8781	0.7512	2.5741	0.7564	0.6621	0.4751	0.7315	0.5569	1.3202	0.8871	1.3382	0.6542	1.0105	0.9177	1.7025	1.3503	8.3129	1.0102	1.2231	0.9104	1.2418	1.2869	1.9235	0.8211	1.7580	5.0833	0.8536	0.7906	1.5100	0.6687	0.6985	0.6746	0.7325	0.8536	1.0529	1.1234	0.9196	0.5320	2.1283	0.7527	0.6471	0.7805	0.6950	1.0985	0.6325	0.6208	0.7338	1.1404	1.0918	0.6589	0.8467	0.8031	1.0792	0.8942	1.2088	1.0503	0.6770	0.6241
lyxose	0.1861	0.2773	0.7376	4.4648	0.3390	11.4661	0.3552	0.4666	1.0915	0.5197	1.6367	0.5091	3.0708	1.7004	0.3734	0.6066	0.5101	0.2866	0.5167	0.5714	0.5416	8.1386	0.5068	0.2650	1.2029	0.2909	0.8537	0.2613	1.9289	0.4998	1.1917	1.8467	0.3114	0.5595	0.1668	0.4965	0.2942	0.4723	0.2275	0.4464	0.4905	1.0752	2.0636	1.0534	0.4086	0.4985	0.6640	0.2869	0.4322	0.7612	0.2381	0.3466	1.2653	0.5336	0.5074	0.5917	2.9644	0.4517	0.3313	0.3111	0.4826	1.2397	0.6573	0.3947	3.8423	1.1356	0.4109	0.5028	0.5210	0.5837	0.8235	1.8364	4.7669	0.4540	0.5977	0.3771	0.6869	0.3055	0.4849	0.3552	1.1004	0.2574	0.5559	0.2623	0.6932	0.4278	0.5592	0.4972	0.4597	0.6786	0.2554	0.3307
malic acid	0.2912	0.8352	0.5856	0.5216	0.6304	0.7104	0.8864	1.3056	0.6688	1.3088	0.6208	0.9344	1.7119	0.2144	0.5376	1.0176	0.3360	0.3104	1.0336	0.3360	0.6080	0.5856	1.6127	1.1872	0.1824	0.5824	0.7616	2.7103	0.3904	1.0592	0.3584	0.3584	0.2272	0.6240	3.4623	0.3904	0.4160	0.3872	0.5248	0.8640	1.3152	1.0144	1.3664	1.2320	0.3616	0.3424	0.5600	0.5504	0.9952	0.9440	1.6895	0.3840	0.3328	0.4192	1.3216	0.7584	0.6624	0.5632	0.6976	0.7200	0.3872	0.3392	0.2944	0.8416	0.0896	0.4384	0.4768	13.3883	2.6559	1.4336	0.6144	1.1040	2.2239	0.5120	1.5999	5.5358	1.7343	0.4864	0.6112	0.4448	1.1200	0.6112	0.4320	1.8399	0.4352	0.4512	0.6560	0.3616	0.3264	0.5760	0.1760	1.4847
maltose	0.4312	0.4370	0.5409	0.9656	0.8345	0.8345	0.7695	0.4838	2.1767	0.3494	1.0189	0.8059	0.3286	0.3344	8.3133	0.4727	0.2942	1.0429	0.3727	0.8241	0.8409	0.4020	0.5870	0.3052	0.7280	0.3773	0.9247	0.6156	0.4156	0.4909	0.5124	0.8500	0.6117	0.6539	1.0916	1.0936	0.7033	6.4048	0.3682	1.6124	0.5039	0.4052	2.3196	0.5416	1.7384	0.6461	0.5663	0.6818	0.6364	0.5565	0.4935	2.5469	1.0111	0.6857	0.9819	0.6000	0.7819	0.6247	0.2643	0.9221	6.2379	0.7812	0.6831	0.3565	0.5721	0.6429	5.0918	0.6487	1.7286	0.9150	0.8877	0.4279	0.4065	0.5182	0.5202	0.7448	0.5474	0.9864	0.9000	2.3507	0.3299	0.5215	0.5429	0.4234	0.7234	0.7773	1.8072	0.5416	0.4403	0.2286	0.7780	0.2104
methionine	0.6156	0.2316	0.8411	0.4023	1.3896	0.1707	0.3291	0.8594	0.5059	0.4144	1.5846	0.9813	0.6095	0.8167	0.5181	1.4627	0.2682	0.2682	0.8472	0.3413	2.2307	0.3474	1.9869	0.1524	0.3535	0.4449	0.7740	0.4937	0.5363	0.9203	0.5790	0.1646	1.8162	2.5659	4.4248	0.3779	1.4566	0.4876	1.1153	0.2804	0.8655	0.8655	2.1393	0.5546	0.9995	3.9677	0.9630	1.6212	0.4998	2.4745	1.8162	0.3291	0.4754	0.4876	0.4327	1.1092	0.4693	0.6399	0.8533	0.4632	0.5729	0.4023	1.3287	2.6268	0.4632	0.8776	0.5973	0.1889	4.4004	0.4632	0.8289	0.4754	0.4632	0.6339	0.1036	6.0033	0.6948	1.1397	0.3230	0.7984	1.4079	2.5598	0.8715	0.3047	0.2072	1.2738	2.0417	1.0178	0.5729	0.2682	0.6765	0.4205
methylmaleic acid	1.8237	0.9474	0.8434	1.6813	0.5038	1.1720	0.4546	2.3275	1.0624	5.5203	2.8697	0.4217	1.0351	1.6594	0.7886	0.6736	2.4370	1.2706	2.0646	0.9748	0.9639	1.0132	0.5038	0.6134	0.6079	0.6298	1.7744	0.3888	0.7065	0.6243	0.8105	0.8598	0.6298	0.6736	0.4874	0.5641	0.7065	0.8872	0.7065	1.1829	2.4754	0.6408	0.7448	0.8105	0.5586	0.4436	0.8653	0.5915	0.9420	1.2377	0.2191	0.8872	0.9091	0.7065	0.6517	0.4381	1.0953	0.5586	1.1391	1.0077	0.4929	1.2979	0.4874	0.8653	0.5969	1.2322	0.8981	0.8762	1.0898	1.2706	0.7174	0.3834	0.5531	0.6681	1.5937	0.4655	1.4677	0.5586	1.2815	1.1720	0.6736	0.7448	1.3253	0.8653	1.5006	0.4984	0.3669	0.9858	1.2870	0.9255	0.2136	1.8565
N-acetylaspartic acid	0.4336	0.6077	0.7641	0.7078	1.2208	0.6221	1.4984	0.9909	0.4172	1.1875	0.5361	1.0456	0.7386	0.6999	0.5263	1.2974	0.8599	1.3451	0.7269	1.2685	0.8892	0.4407	1.2290	0.4094	0.6088	0.8708	0.5779	0.3206	0.5560	0.8481	1.1480	2.0799	1.4335	1.3913	0.7832	0.7691	1.3819	1.2439	0.8587	1.0006	1.2865	0.8560	1.4843	1.7905	0.9709	1.0730	1.4038	0.9119	1.0061	0.7410	0.3949	0.8458	1.3576	0.9146	1.1469	1.2622	1.2200	1.1703	0.6694	0.7856	1.3244	0.7121	0.7234	0.8278	1.0644	1.2090	0.5420	2.1905	1.0288	1.5195	1.1297	0.6569	1.1281	0.8614	1.0507	1.5887	1.0452	1.2489	1.2008	0.6030	0.5861	1.0292	0.9111	1.0741	1.5923	0.9158	1.4835	1.1437	1.0362	1.2712	0.8047	0.8700
N-acetyl-D-galactosamine	0.7595	1.8156	1.1945	1.4436	2.0047	1.0039	0.7779	0.7764	0.2506	0.9040	0.9455	0.6442	0.6396	0.7918	0.3736	1.7757	0.6442	0.6226	0.9578	0.7856	0.9901	0.6288	1.7019	1.1100	0.6057	0.8056	0.5857	0.5565	1.1392	1.2745	1.0639	1.5727	1.5697	0.2644	2.0601	1.0577	1.1407	1.1730	0.7364	0.2152	0.6411	0.5442	1.6004	1.6542	1.0224	0.8594	1.1115	0.9393	0.8840	1.0992	0.3275	1.1576	1.1208	2.4475	1.6727	1.3621	0.2506	1.6496	0.4043	0.2383	0.6380	1.2099	2.3153	0.9255	0.4274	1.0131	0.8363	0.8948	2.2338	1.3944	2.4721	0.0969	0.9424	1.6650	0.9716	0.9378	0.9486	1.1392	0.1860	0.1476	0.9993	0.1261	1.1684	1.1484	1.4482	0.4858	0.9593	0.8117	0.1076	1.2284	0.7579	1.0131
N-acetyl-D-hexosamine	0.5133	0.5768	0.8534	1.1229	1.4302	0.7291	0.6152	0.2137	0.1816	0.4763	0.4902	1.6341	0.4455	0.9232	1.7374	1.2975	1.1599	0.8198	0.5705	0.6236	1.5929	0.6103	3.7486	0.7500	0.6662	0.7996	0.4546	0.4427	0.7102	0.8478	1.1369	1.6285	0.9434	1.2709	1.5244	1.0203	0.8778	0.3876	1.5063	0.5985	1.0356	1.0279	1.2179	1.5000	0.9134	1.8953	0.9372	1.0691	0.9742	0.9986	0.8261	0.7863	1.0999	1.3610	1.0684	1.0503	0.9728	1.1404	0.4295	0.6676	0.9071	0.9567	1.4008	0.9476	0.6983	1.0300	0.6550	0.0894	2.2367	1.0112	0.9623	0.1892	4.2291	1.0028	0.7479	1.7311	0.7709	0.9036	0.4141	0.6774	0.6837	0.6795	0.5705	1.0817	1.3268	0.8108	2.2863	1.0216	0.8869	0.6027	0.5147	1.0705
N-acetylglutamate	0.7831	1.8091	0.5670	1.2800	0.4828	0.9993	0.4856	2.3817	1.3852	2.2989	1.9761	0.6119	1.2042	1.6196	1.6337	0.5558	0.7902	1.6252	1.1705	0.6526	0.4070	1.3993	0.6653	0.6316	0.6175	0.7438	1.1228	1.2238	1.4273	0.4295	0.9024	1.0175	0.4210	0.3172	0.4954	1.2673	0.2975	0.9474	0.9698	1.7333	1.1635	0.4786	0.4660	0.5586	0.3944	0.3551	0.7158	0.4239	1.0035	0.5740	0.4912	1.0863	1.3796	1.3052	1.4737	0.8603	1.4063	0.8786	1.1228	0.7481	0.4477	1.1045	0.7003	0.5193	0.8435	1.5172	0.5333	1.9621	0.5361	0.9193	0.3354	0.4814	0.2133	2.3284	1.7066	1.4316	1.8512	0.4182	2.7003	1.6463	0.4547	0.4253	0.7986	1.2603	1.6056	1.0512	0.4842	2.7621	0.9684	1.1354	0.2779	0.3453
N-acetylmannosamine	0.7984	0.8538	0.6127	1.8823	0.9204	1.6453	0.9620	1.0846	0.3299	0.8753	0.6757	0.8088	1.0867	2.8083	1.3154	1.3085	1.1262	0.8864	0.6383	0.5461	1.3702	0.9509	1.0923	0.3923	1.0521	3.8159	0.8989	0.5378	0.8809	0.7055	1.4845	1.0652	0.5939	0.4553	2.2344	1.0687	0.7187	0.9107	0.2897	0.3833	0.8642	0.6896	0.5482	2.1492	0.8566	0.9037	0.9155	0.6660	0.9273	0.9197	0.3943	1.0631	0.9890	1.3764	1.3716	0.8344	0.3978	0.9162	0.5856	0.4262	1.1629	1.0590	1.1408	0.7700	1.0139	0.9550	0.5628	1.0181	1.4970	0.8975	0.9751	0.4872	3.3142	1.1512	0.6917	0.9529	0.6674	0.9918	1.0105	0.3611	1.3119	1.1657	0.8109	0.4214	1.4748	1.1747	0.9453	0.7679	0.9322	1.3646	0.6404	0.4491
N-acetylputrescine	0.4971	1.0879	0.8084	0.8636	0.9373	0.4452	0.6795	4.7148	0.5824	1.0193	0.6494	0.7331	0.2678	0.8469	1.1415	0.9774	0.6276	0.8251	0.3799	1.5264	0.4954	0.8519	4.4671	0.8620	0.6310	7.2605	5.0914	0.4151	0.4251	0.5306	0.7615	1.6553	0.3950	0.5088	3.3005	1.0712	0.6159	0.8804	0.5506	0.6394	0.6159	0.3498	0.8971	0.7230	0.9473	1.3473	0.8988	0.8235	0.7766	0.6377	0.7080	0.6025	0.6544	0.5423	1.0461	0.4234	0.8318	0.6963	0.4837	0.5540	0.6511	0.8402	0.8904	0.5808	0.7230	0.7515	0.4301	0.9222	1.4796	0.5992	0.7984	0.5356	1.1080	0.6260	0.3046	1.2887	0.2577	1.8879	0.3230	1.9415	0.6762	1.7591	0.5289	0.4285	0.4988	0.9423	1.4360	1.0544	0.5088	0.6394	0.7147	0.2946
N-carbamylglutamate	0.5781	0.9132	1.5947	0.6645	1.9816	0.4270	1.2720	0.8582	0.4254	0.2028	0.3058	0.1440	1.4590	0.5193	1.7904	0.5276	0.8764	0.7742	0.4874	0.6761	2.1740	0.3827	1.6899	0.7208	1.4474	1.0386	0.5532	2.6639	0.5975	1.9522	1.7292	1.3692	0.6244	1.1044	4.3737	0.5094	0.6203	0.9918	0.4601	0.2363	1.1060	2.2377	0.4618	3.0458	0.7378	0.6674	2.2017	0.6422	1.1760	1.8873	0.2979	1.1259	1.4888	1.0800	1.4333	0.3447	1.0361	0.9790	0.1295	1.1127	2.9875	0.5342	0.6273	1.2451	0.5135	0.8892	0.5147	0.8069	1.7722	0.6720	0.4903	0.3182	0.3405	0.4763	1.0841	0.6153	1.1259	0.6964	0.4084	0.3658	0.3199	3.5974	0.6459	0.4556	0.7183	0.4158	1.3158	0.1672	0.8511	0.6931	0.6538	0.7742
nicotinic acid	1.8540	0.4203	1.3225	1.1984	0.2936	0.5893	0.8464	0.4704	0.9773	1.0347	0.5877	1.0222	0.9142	2.5398	1.0305	1.4180	0.7358	1.1458	0.9851	0.6279	0.2336	0.5246	0.2117	0.2508	0.5205	3.5979	1.0425	1.1833	1.4550	0.5053	0.7046	1.0446	0.6284	0.3859	1.0342	2.4740	0.2592	0.7478	0.8454	1.4441	2.2331	1.4561	0.6592	1.7142	0.9742	0.8678	1.4342	2.2482	1.5750	0.0928	0.5205	0.6654	0.9335	1.0644	0.5142	0.2336	0.7917	1.0154	1.6297	2.6863	0.2373	2.1872	2.2587	0.2023	1.3184	0.3635	0.4954	1.2897	0.3786	0.8177	0.6754	0.5575	0.2801	1.0138	0.5491	0.1090	1.1087	0.4240	2.6550	0.9544	0.2404	0.2216	0.6535	1.2036	2.2107	1.5958	0.6206	1.9207	0.6806	0.6493	0.8459	0.8647
N-methylalanine	0.8963	0.7814	0.8322	0.7804	1.2952	0.9167	0.8974	0.7987	0.7620	0.5077	1.1171	1.0795	1.2860	1.8995	0.9798	1.1242	0.7509	1.1151	0.5698	0.1791	0.5871	0.6786	1.4274	1.2677	0.5402	0.9136	1.2036	0.7071	0.9767	0.5840	0.7865	0.4273	0.9299	1.2779	0.9818	0.8261	0.5118	0.7234	2.0186	0.7804	2.0267	0.9808	0.8088	1.5943	0.9208	1.0418	0.5189	0.7030	1.2107	2.1844	1.2606	0.5474	0.9503	1.2209	0.4222	1.8944	0.6227	0.9940	0.7854	0.4802	1.1273	0.9075	1.4295	1.3878	0.9503	3.2344	1.5007	0.6369	1.7774	1.5668	1.1558	0.7102	0.4121	1.1741	0.6583	1.3349	0.6695	0.2615	0.6033	0.9187	1.0561	1.5984	0.8974	1.1405	0.6868	1.1212	0.7987	1.3043	0.8811	0.6878	0.3714	1.1527
octanol NIST	0.6960	1.0552	0.7509	2.1703	0.1322	0.6486	0.2844	1.8061	4.1411	1.4993	2.6269	0.8631	1.5292	1.3446	3.5624	0.3468	0.8008	0.3418	5.5157	1.1650	0.4890	1.5167	0.3966	1.1326	0.8806	0.3567	4.7847	0.5813	4.5028	0.6960	0.2644	0.3867	0.4515	0.5189	0.1222	1.9882	0.3767	0.9130	0.8108	1.4319	0.3667	0.2919	0.2819	0.2270	0.6262	0.3842	0.5837	0.5164	0.4914	0.2545	0.5563	1.1974	0.4989	0.9255	0.4665	0.6436	0.7010	1.0378	0.4465	0.8108	0.5164	0.5139	0.8981	0.5089	0.2894	0.9505	2.4672	0.7908	0.3991	0.3867	0.4865	0.9929	0.2096	2.3375	0.7584	0.4291	1.2922	0.4116	1.6465	2.7266	0.5738	0.2569	1.5442	0.5638	0.4690	0.4964	0.5613	0.7259	1.0303	0.3917	0.8756	0.3093
oleic acid	0.2524	1.1991	0.7731	2.1300	3.1398	0.9151	1.7356	1.4358	2.2562	0.9151	4.0391	0.4891	0.8204	1.5620	3.0609	1.0098	0.9782	0.5996	1.9880	1.0571	0.5680	1.6251	0.3944	1.1360	1.1360	0.7258	2.1300	1.3253	1.7356	0.2840	0.1736	0.2840	0.9467	0.3787	0.2840	0.9309	0.2840	0.4733	0.6942	0.7889	0.3787	0.7573	1.3253	0.6784	0.8520	0.3787	0.5680	0.5996	0.6784	0.3944	0.3471	1.8933	1.2622	0.3156	0.5522	0.3471	0.2524	1.1518	0.3471	1.0571	0.3787	0.6784	0.5522	0.5207	0.3156	1.5620	1.9880	1.0098	0.8520	0.2682	0.3629	0.3787	0.7258	1.1833	0.8678	0.8993	0.8204	0.2840	0.7573	2.6507	0.4891	2.2247	1.9249	2.0511	0.7889	0.6311	2.1142	1.0098	0.6469	0.9782	0.6784	0.6153
orotic acid	0.3625	0.9381	0.8541	1.0735	2.0692	0.7110	0.8075	1.4593	0.7266	0.9646	1.0346	0.6985	0.9459	0.6519	0.8992	1.0035	0.7406	1.3146	0.8339	1.0922	1.5527	0.4807	0.4870	0.7359	0.8868	1.2633	1.1902	0.6581	0.5819	0.6768	0.9553	2.3492	1.8203	2.6993	0.4107	0.6597	0.9117	0.9708	1.1840	0.8355	0.7219	0.8168	1.0875	1.4189	1.2353	0.5072	0.8977	0.5725	0.8697	1.1606	0.2863	0.8495	2.0863	1.1793	0.9864	1.2602	0.7063	1.0502	0.6145	0.5305	1.6834	0.6223	0.6737	0.6239	1.1404	1.2011	1.3473	1.2477	1.0050	1.2431	1.8483	0.5119	1.6771	0.8043	0.7748	0.7795	0.6083	1.3038	0.7001	1.0268	0.9910	0.7841	0.7919	1.1404	1.7020	0.7997	1.2197	0.6239	0.9661	0.9941	0.9739	0.8619
oxalic acid	0.3529	0.7178	0.0358	3.5675	1.8553	1.4690	2.5493	3.9276	2.7138	2.6089	0.4531	0.2480	0.9801	2.3776	0.9110	0.4865	1.8338	0.6820	1.5763	3.3672	0.6677	3.6152	0.1836	0.8967	1.8696	3.2074	2.3966	2.0413	3.1073	0.0954	0.4149	0.2599	0.8752	0.1622	0.0405	0.2337	0.0882	0.5079	0.4531	0.8418	0.2218	0.1025	0.1526	0.4340	0.1502	0.0525	0.2957	0.0858	0.1407	1.1232	0.1598	1.1160	0.4650	0.9396	0.1979	0.6510	0.3124	0.1383	0.2122	0.1741	2.9547	0.0477	0.0858	0.0453	0.3553	0.5938	1.3092	4.0445	0.1288	0.1765	0.6940	0.2456	3.1049	1.7027	1.6526	0.1383	0.9968	0.0572	1.3235	1.4857	0.1669	0.0715	2.3776	1.5668	1.2806	0.0358	0.5866	0.2719	0.2456	0.8609	0.1073	1.4881
oxoproline	1.3472	0.6472	0.8670	0.7932	1.0638	0.7819	0.8146	1.0507	1.4898	1.6518	0.8170	1.0289	0.9933	0.5946	0.9403	1.2279	0.6941	1.2423	0.5619	0.6964	0.9744	0.5944	1.1938	0.4289	1.0455	0.9616	0.9624	0.4579	0.6646	0.6794	0.8703	0.8442	1.2488	1.4125	1.0488	1.1241	0.7676	0.8374	1.7714	0.8526	0.6174	0.9545	0.9768	1.0609	0.7347	1.8242	1.1525	0.9170	0.9125	1.4263	1.1071	1.0184	1.4519	1.2657	1.0274	1.6408	0.8758	0.9129	0.9225	0.5199	1.3300	0.7069	1.1527	1.6530	0.7196	0.9162	1.2209	0.7769	1.6020	1.1889	0.9513	0.6902	0.8446	1.0932	0.8915	1.2051	1.1202	0.8305	0.7183	0.5339	1.0932	0.8312	1.3494	0.7085	1.1040	1.0412	1.1911	1.4103	1.1199	0.9915	0.7253	0.9247
palmitic acid	0.9523	1.0935	0.6112	1.5101	0.3217	0.5186	0.4036	2.8833	2.9544	1.3871	4.6658	0.4777	0.8912	2.6692	2.1159	0.6879	1.1045	0.6134	2.3813	0.6943	0.5366	1.6167	0.2521	1.7107	0.6770	0.7769	3.5095	1.1692	3.3386	0.9816	0.4169	0.6081	0.5123	0.2903	0.2527	1.1760	0.5380	0.7382	0.8840	1.4404	0.5245	0.7676	0.4361	0.5004	1.0237	0.3238	0.4249	0.5143	0.9972	0.4516	0.5770	0.8665	0.6639	0.6716	0.8391	0.5842	0.9470	1.1461	0.5257	0.9777	0.5183	0.7034	0.4404	0.4545	0.4696	1.5192	2.1954	1.5808	0.3659	0.5773	0.9891	1.4139	0.3141	0.9558	1.2069	0.4197	0.7136	0.4618	1.4853	3.4927	0.4046	0.3455	0.9960	0.8016	0.8028	0.5852	0.4721	0.8760	0.6146	0.7289	0.4765	0.4926
pantothenic acid	0.7991	0.2571	0.9211	3.6393	1.8843	0.5942	1.3947	0.6451	1.8858	2.4596	0.3719	0.3850	0.2964	0.3588	0.6857	0.9531	0.4286	0.4911	0.4562	1.7492	0.7119	0.7104	4.2350	0.3516	2.9405	4.6461	0.7613	0.9225	0.6886	0.5448	1.6562	1.0518	0.7148	0.8049	2.6122	0.7569	0.4940	0.5535	0.5898	0.2470	1.9221	0.8528	0.6872	1.1986	0.6131	1.0606	1.1637	1.1216	1.2291	0.5405	0.3124	0.4039	0.4664	5.2810	0.5608	0.3966	0.6233	1.1535	0.3981	0.5187	1.2233	0.9008	0.4794	0.4053	0.7831	0.6944	0.4576	1.3657	0.6421	0.5535	1.0083	0.6654	0.3574	0.6102	1.0649	0.6683	0.9095	1.5734	0.4852	0.5477	0.5651	0.4504	0.5753	1.5356	1.3032	0.6262	1.3003	0.5898	0.7758	0.3530	0.1714	1.2044
parabanic acid NIST	0.9243	0.5071	0.9430	1.0422	1.2228	1.1769	0.8588	0.3939	1.2873	0.9496	1.1666	0.6390	0.7091	0.9617	1.1928	0.6895	1.9403	1.3818	0.6904	0.5501	0.6240	0.9037	0.7531	0.6811	0.5772	2.3613	4.7283	0.5660	0.5108	0.5024	1.7598	1.1881	0.4238	5.3841	1.3678	0.4453	0.3302	0.8532	0.7372	0.7924	0.9907	1.2134	1.4754	0.7887	0.5726	0.4565	5.0725	0.8981	0.8570	0.7063	0.3742	0.9084	1.0965	1.1657	0.1993	0.3050	0.4631	0.2451	0.5239	1.6671	1.4557	1.0375	0.6923	0.6278	1.1844	0.5351	0.5632	1.2911	0.1834	0.9290	0.6193	0.3929	1.0282	1.2761	0.2049	0.4229	0.7512	0.8729	1.6662	0.9571	0.5623	0.7840	1.1068	1.1086	0.9253	1.0328	0.8588	1.0955	0.8897	0.8476	0.3237	1.0768
pelargonic acid	0.7042	2.4549	0.4829	1.0147	0.5580	0.3470	0.8390	2.0238	1.4934	0.9883	3.3696	0.4940	0.6811	3.8371	1.5750	1.2556	0.9715	0.7903	1.5181	1.2027	0.2824	1.6808	0.3549	3.4697	0.6422	0.9852	1.7809	0.6169	1.3694	0.7323	0.2560	0.2884	0.7747	0.6004	0.2722	1.0071	0.3569	0.4081	0.4457	4.2694	1.2744	0.9917	0.3069	0.5011	0.6442	0.2457	0.2150	0.2235	2.2388	0.3219	0.3788	0.7281	0.5802	1.1754	0.6609	0.4781	1.0961	2.6463	0.5341	1.1561	0.4656	1.7798	0.7380	0.6026	0.9345	0.8358	1.5366	1.2462	0.1667	0.2952	0.6587	2.2081	0.2230	1.1319	1.1402	0.3990	1.5830	0.4479	1.0528	2.6429	0.2537	0.3953	1.1131	0.5455	1.2678	0.9391	0.4633	1.3654	0.6186	0.3345	0.5187	0.5048
pentitol	0.3179	1.6783	1.7302	0.8637	2.8682	1.1284	0.3957	0.7955	0.0628	1.3863	0.7218	0.1405	0.1706	0.4503	1.3754	1.9007	1.7084	0.4967	0.7982	2.4848	0.4503	0.2265	3.6146	1.1653	1.5364	0.3657	0.8474	0.9865	0.7327	1.2690	1.1912	1.1148	0.2320	0.8706	0.5444	0.8692	0.2606	0.3329	0.3971	0.5922	0.4803	0.5513	0.7696	0.0382	0.6945	0.2251	0.3329	3.9830	1.1803	0.6181	0.4803	1.5528	0.3248	0.7341	0.5799	1.3140	1.4491	1.8462	0.2661	0.7191	1.0247	1.1735	1.3577	1.1666	0.7873	1.4327	1.4164	2.1818	0.2361	0.3834	3.8847	1.8230	1.6210	1.4505	0.5717	1.5937	0.5704	0.7423	0.2661	0.4557	1.2035	0.3370	1.1735	1.5009	0.7832	0.3752	2.5366	0.4653	0.8965	0.4967	0.6427	0.2361
phenol	1.3792	0.3657	0.0928	0.9719	0.6435	0.4064	0.4710	2.0772	1.7082	0.4783	0.8306	0.3669	0.8903	0.3544	0.4351	0.2943	0.2995	0.3199	5.7089	9.8358	0.1924	0.4704	0.8516	0.6107	0.3502	8.4736	1.1552	1.0509	2.2201	0.1541	0.2128	0.1699	0.4288	0.6482	0.4072	0.3646	0.4094	0.6311	0.2642	5.5989	0.5576	0.3077	0.4675	1.2252	0.2703	0.2929	3.5529	0.2648	0.3689	0.1686	0.1625	2.7379	0.7118	0.4098	0.2252	1.1769	0.2838	0.8083	0.2023	0.3655	0.5947	0.3811	0.4766	0.0897	3.2576	0.1740	0.7914	0.3677	0.2044	0.7171	0.4958	0.2536	1.1242	2.3751	0.2853	0.5150	0.4424	0.5557	0.7785	4.7827	0.0653	0.1133	0.7955	0.6307	0.8655	0.8268	0.2861	0.9205	0.3194	0.6914	0.0750	0.5937
phenylalanine	0.9371	0.8314	0.9297	0.3791	0.4844	0.6682	0.4226	1.7629	0.3488	0.5738	0.4131	0.8703	0.8714	0.8597	1.3880	1.6180	0.5329	0.4809	0.4357	0.2816	1.5229	0.5505	1.0972	1.0880	0.5385	0.4622	0.3215	0.5413	0.2272	1.4837	0.7809	0.1491	1.3208	1.1639	3.1773	1.1533	1.8070	0.6788	1.7791	0.3813	0.8226	0.7784	1.3523	0.6664	0.9922	3.2975	0.9032	1.2141	1.3332	1.3000	1.9823	0.7286	0.6021	1.4159	1.1569	2.1876	0.8032	1.1053	0.6293	0.5859	0.7632	0.8774	2.0120	2.2795	0.9668	0.8279	0.5078	0.5901	2.3530	0.3869	1.1671	0.5742	0.0841	1.0876	0.8032	1.7353	0.7272	1.3459	0.4519	0.6184	1.4470	1.7660	0.5873	0.8134	0.3777	1.4335	2.1265	1.5954	0.8703	0.7180	0.8459	0.0887
phosphate	0.9463	1.8414	1.1410	1.8962	0.2810	0.5423	0.9736	2.3094	1.3226	1.4784	0.3981	0.8158	1.5754	2.7410	2.8489	0.6336	0.6956	1.0608	1.0833	0.1566	0.6273	0.9748	0.7122	1.8096	1.0027	0.8896	0.9927	1.8729	1.8699	0.1977	0.5259	1.1008	0.9821	0.7194	0.4433	1.3783	0.5364	1.0735	0.6960	2.3076	0.8842	0.0033	0.6488	1.1207	0.0343	0.4172	0.6572	0.8033	0.1033	0.5230	0.2045	0.6422	0.9054	1.2810	0.1674	0.8707	1.4779	0.3255	0.2666	1.8568	0.8039	1.0647	1.3988	1.0940	1.0166	1.7766	0.6250	0.5190	0.6235	0.7908	0.0375	0.3982	0.5996	1.9275	1.5077	0.6352	1.2797	0.9369	2.1308	1.8470	0.7146	0.5955	1.8362	1.4217	1.0391	0.6558	0.7806	1.5796	1.2050	0.7968	0.6772	1.0373
phosphoethanolamine	0.7696	0.7858	0.6686	1.4598	0.6650	1.0345	1.1534	1.0507	0.6795	1.1066	0.4542	1.9789	0.6777	1.2490	0.7660	0.3514	0.3821	1.1859	0.9858	0.3226	1.0579	0.4722	1.0705	1.0597	0.4055	1.4076	0.7299	0.9786	0.8146	0.2343	0.4938	2.0113	1.6923	1.4598	1.8744	0.4055	0.6722	0.9840	0.8579	0.3893	3.1630	0.3316	1.3120	1.2219	0.1496	0.6740	2.5358	2.3574	0.4145	0.4271	0.2523	1.0651	1.5698	1.5554	0.3046	0.1784	0.4434	0.2866	1.0399	1.0129	0.9083	0.5911	1.7085	1.3102	0.6560	0.5821	0.2775	0.2739	1.3895	0.8290	0.1838	0.2613	4.4948	1.2976	0.8110	0.9119	1.1138	0.4127	0.6398	0.6398	1.3373	0.4001	1.3517	1.4508	1.1246	1.5463	1.3157	0.7011	1.1643	0.8038	0.1640	4.2533
pimelic acid	0.4657	0.5191	1.5106	1.0816	1.5908	0.9631	0.5041	3.2950	0.7178	0.6577	0.6894	0.6710	0.4791	0.8012	1.3087	1.4505	1.1267	0.7578	0.6610	0.8680	3.0163	0.7194	1.6041	0.5158	2.0348	1.3571	0.4373	0.5341	1.8345	1.5190	1.9046	1.3454	1.1901	1.5240	2.3269	0.5408	0.2954	0.5558	1.6158	0.2253	0.6677	0.4156	0.9114	0.6794	0.5008	0.5124	1.6642	0.3756	1.0917	1.1167	0.3989	1.2686	0.8997	0.5675	0.6243	0.4273	0.9514	0.8012	0.2571	0.7912	1.3587	1.2519	0.5826	0.8263	0.9581	1.1651	0.9865	1.1701	1.1952	1.1568	0.5191	0.3038	0.8680	0.9815	1.0266	1.3838	0.6844	0.6627	1.3955	1.2002	3.8692	1.3053	0.9197	0.2370	0.8747	2.0631	0.5942	0.9047	0.6477	0.1602	0.2938	0.3155
pinitol	0.0295	0.8735	0.0938	0.0911	3.2209	0.1300	0.0549	0.1340	0.2184	0.1032	0.1554	0.2948	0.1045	0.1862	0.1393	0.1661	0.1568	0.1340	0.2412	0.0924	0.2090	0.2103	0.0335	0.1125	2.1437	0.3537	0.1514	0.0442	0.1514	1.5394	0.8829	3.9725	0.8173	0.2666	3.3294	0.6565	0.2519	1.3787	0.5292	2.7292	0.2331	0.5801	1.2286	0.0991	0.0523	1.5756	0.5976	0.6873	0.2680	0.7972	0.5895	0.3604	0.5694	5.7692	2.9007	0.6940	0.1809	0.1460	0.3095	0.2130	12.4843	1.2728	0.1313	0.9218	0.5520	0.6404	0.1527	1.2956	0.2331	0.3497	0.8789	0.1032	6.5436	0.5131	1.4979	2.3956	1.6547	3.7206	0.6994	1.4858	0.3055	1.5595	0.5279	0.3577	0.9178	2.7198	1.1107	0.6042	0.3336	0.2304	0.1568	1.4148
propane-1,3-diol NIST	0.9319	1.1659	0.3530	1.3973	0.2940	0.4755	0.5308	2.3618	3.4253	1.0190	4.2636	0.6596	1.2521	1.6541	3.1186	0.7241	1.0371	0.6705	4.7718	0.7068	0.6778	1.6840	0.3539	1.7131	0.5181	0.6687	1.8238	0.9545	2.3355	1.1369	0.5317	0.3856	0.4464	0.3530	0.2504	1.6305	0.5843	0.7477	0.6025	1.9236	0.8475	0.7477	0.3847	0.4736	1.0162	0.2795	0.5154	0.6624	1.2331	0.3439	0.6234	0.6288	0.7304	0.3548	0.7994	0.3375	1.2585	1.5080	0.3883	1.7185	0.3239	1.1560	0.7050	0.2359	0.6633	1.1424	1.5960	1.2503	0.3484	0.5308	0.5662	1.6850	0.3176	2.1323	0.9972	0.2604	0.9064	0.5989	1.6496	3.8136	0.2885	0.2704	0.9219	0.7359	0.7676	0.1334	0.3865	0.8320	0.5281	0.1933	0.4446	0.6324
pseudo uridine	0.5914	0.9880	1.2995	1.0431	1.7579	0.6178	1.0964	1.1689	0.4765	0.6880	0.3699	0.9176	0.5195	0.5168	0.8822	1.2588	1.0867	1.4759	0.6047	1.4290	1.4849	0.2638	1.7853	0.7833	1.3690	1.1032	0.6154	0.7868	0.5992	0.9112	0.9958	1.6609	1.3702	1.4393	1.7568	1.1045	1.2081	1.1146	0.7315	0.7872	0.8511	0.7698	0.9291	1.5336	1.0930	1.3979	1.3676	1.1466	0.7168	0.7929	0.5492	1.2802	1.3825	1.1213	1.6953	0.9111	1.1261	1.1892	0.5127	0.7441	1.3858	0.9067	1.0940	0.7968	0.8945	0.8211	0.6998	0.1037	1.0625	0.9976	1.0846	0.7367	1.3044	0.9747	0.6537	1.3007	0.7706	1.4403	0.6851	0.6483	0.7447	1.0543	0.9475	0.7977	0.9413	1.1018	1.5180	0.7063	1.1037	1.0492	1.1159	0.7882
p-tolyl glucuronide	0.4702	1.7670	1.3371	0.1739	1.1765	1.4097	0.8281	0.3671	0.1019	0.1615	0.0565	2.7639	0.2640	0.0987	0.7999	6.8205	3.4160	2.6599	1.2400	17.2525	1.9694	0.7158	0.0260	0.1631	2.8052	4.1293	2.0116	2.8407	1.9869	0.0219	0.5454	0.0165	0.4445	0.0190	0.0044	0.0343	2.1931	0.5835	0.0336	0.0587	0.0631	0.2998	0.3170	1.4396	0.0438	0.5077	0.0146	0.3113	2.8823	0.2043	0.1111	0.0666	0.8976	0.5632	0.0622	0.0524	0.0416	0.0495	0.0143	0.0730	0.0194	1.7169	0.3811	2.0431	0.1095	0.2164	0.4674	0.0111	0.0178	0.1345	2.8176	0.1863	0.1513	0.0330	0.2707	1.6807	0.2599	0.0044	1.9656	0.1120	0.0038	0.1145	0.7672	0.0631	0.3436	0.0130	3.0073	0.0060	0.1339	0.1063	2.4022	0.6574
putrescine	0.2825	0.4069	1.1868	0.6678	0.4528	0.4150	0.4488	0.4893	0.5515	0.1906	0.2960	0.6272	0.3961	0.2568	0.4920	0.4934	0.4515	0.4988	0.3433	1.6451	0.2393	0.2055	1.5978	0.2852	1.0611	0.6353	0.5042	0.2852	1.8073	0.2731	0.8151	1.2571	1.5153	0.5312	1.0300	0.7597	0.5042	0.7070	0.4501	0.2622	0.2758	0.2649	1.2179	1.5221	0.4217	0.9327	0.9084	1.8830	1.0544	0.5475	0.4866	0.5475	2.3574	0.9638	0.4650	0.4028	0.3177	0.6272	0.2744	0.9476	0.9381	0.9084	0.7759	3.8254	0.4839	0.3907	0.4920	19.9275	0.7354	1.9641	0.3136	0.1095	6.2316	0.5542	0.3934	0.7340	0.5677	0.5380	0.4082	0.2568	2.4142	0.5948	0.6813	0.3001	0.6597	0.4488	2.0317	0.5691	0.8448	0.3501	0.4150	0.4055
pyrophosphate	0.9568	0.3760	0.4753	0.5684	0.8611	0.3414	1.2362	0.4212	0.4416	0.4372	10.6672	0.3982	0.4966	1.3940	0.9418	1.5341	1.1448	0.4345	1.1998	0.4363	0.6926	0.9799	0.2208	0.4097	0.5773	3.7023	0.2323	0.3529	4.7071	1.3603	0.2155	4.1103	0.9879	0.2607	0.3804	3.1401	0.3627	0.4868	0.3246	0.3556	0.6740	1.5661	0.4806	0.4576	1.6122	0.3760	0.9772	0.5738	0.4434	0.2040	0.1827	0.4939	0.4212	0.6163	0.4443	0.1437	0.5117	1.7284	1.1289	0.5019	0.2802	2.0210	0.9746	0.9852	0.7156	0.2066	3.7857	1.2477	0.1206	0.4789	0.1933	2.5513	0.7174	0.8478	0.3405	0.7742	0.3130	0.2137	2.8555	0.9693	0.9781	0.1765	0.5126	0.3716	2.2019	0.3946	0.7547	0.3565	1.5625	0.4824	0.9054	0.5507
pyruvic acid	0.9168	0.5436	0.8097	1.0629	3.2211	0.8649	0.4933	0.5209	2.5558	0.1769	1.1667	1.2836	0.4414	0.3424	1.9538	0.9736	0.3197	0.2564	2.1030	0.9266	0.6183	0.7416	1.5513	1.0207	0.6897	0.6783	1.0385	0.6507	1.0548	1.7801	0.3213	0.5744	0.6361	1.9391	0.9899	1.2527	1.0110	1.3485	0.5923	0.8389	0.4511	1.1586	0.6540	0.7140	1.9554	1.4361	1.3907	0.8211	0.7822	0.7205	1.3420	0.7951	0.8763	1.2852	2.1615	0.0811	1.1197	1.4540	0.4462	0.4284	1.2949	0.3878	1.3939	0.6394	0.4430	0.7611	0.7010	0.7984	2.0755	1.0742	2.6158	0.8714	2.7116	1.5432	0.2158	2.8154	0.4884	0.7854	0.4706	0.8665	1.3306	0.4852	0.9217	0.7692	0.3164	0.7497	1.2365	1.0921	0.3327	0.4252	0.4381	0.6150
quinic acid	2.2011	2.0181	0.2923	1.7770	2.3374	4.6165	1.1475	3.0391	0.7030	10.2229	3.1531	0.0195	2.8219	1.4283	1.9538	0.9934	3.3045	1.4545	2.2064	0.0152	1.3987	0.2194	0.0198	0.2389	1.4944	0.0378	1.1875	0.0257	1.2299	1.1516	0.3584	0.0224	0.7465	0.0869	0.0772	0.2703	0.3876	0.3918	0.5196	0.7852	0.0596	0.0641	0.3797	0.7396	0.8690	0.0323	0.5614	0.2798	1.2550	1.0049	0.0100	1.9983	1.6251	0.0523	0.0303	0.1423	0.7527	0.0952	0.8658	0.7802	0.0341	1.3177	0.0804	1.1480	0.1757	0.4341	0.3034	0.0383	0.7252	1.1831	0.0507	0.2435	0.1999	0.1224	2.0426	0.6811	2.1536	0.3526	0.9191	0.2065	0.6692	1.0988	4.6250	0.1227	1.1290	0.0578	1.3437	0.0293	0.1921	1.9696	0.3465	0.0512
raffinose	0.2711	0.7953	1.9973	0.3751	1.1207	2.8876	0.1808	0.5016	0.5829	0.2305	0.9716	0.1265	0.3886	0.1898	1.4189	0.2531	2.2278	0.3163	0.7547	0.3660	0.4474	0.4564	0.0633	0.1808	0.4338	0.3480	1.0032	0.4564	1.2337	1.1297	0.5558	2.1781	0.9851	3.0864	0.6236	0.4654	0.9128	0.6733	0.3705	0.1446	0.1943	0.3118	0.3525	0.6824	0.3931	0.0542	3.2581	0.3525	1.1930	0.4564	0.3118	0.8993	0.5287	1.0665	19.7566	0.5965	0.2847	0.7908	0.4429	0.3208	5.6215	0.5875	1.1116	0.1310	0.2892	0.6552	0.7275	0.6055	0.2847	0.1085	0.8586	0.1943	1.5952	0.4429	0.7456	0.6010	0.7411	1.7398	3.3530	0.6869	1.2924	0.4067	0.2305	0.3977	0.6417	0.4700	0.5468	0.0633	0.2621	1.9612	0.4971	0.1988
ribonic acid	0.5662	0.9354	0.6089	1.2333	1.3333	0.9094	1.7825	1.4705	0.6549	0.5212	0.6294	0.6001	0.5367	0.3718	0.6092	1.1720	0.9438	1.3687	0.9390	0.9419	1.1711	0.4406	0.8423	0.3737	0.7289	1.0961	0.6586	0.4216	0.7107	0.6590	1.0664	1.0060	1.0699	1.0097	1.3873	0.7573	1.4425	0.7719	0.6648	0.9345	0.6651	0.7617	1.0404	0.7588	0.7721	0.4761	0.8057	1.1187	1.6401	0.8338	0.3150	1.6406	1.3948	0.5462	1.0910	0.4295	1.1067	0.7052	2.2411	0.8944	1.0783	2.4238	0.6782	1.0342	0.6128	1.2865	0.8351	1.5847	1.6659	1.1296	0.5249	0.5793	1.1733	0.6167	0.7671	1.1635	0.5376	1.7156	1.0543	0.7439	0.6280	1.2319	2.8130	1.5349	1.1924	1.5987	1.2129	1.1085	0.6586	2.2740	1.1651	0.7983
ribose	0.6752	0.5454	1.1508	1.1339	1.0554	1.0544	1.0796	1.2799	0.6189	0.9617	0.4971	1.1942	0.6082	0.5045	1.1663	1.0801	0.7330	0.6936	0.7183	1.2637	0.9027	0.5576	1.6035	0.7046	1.3703	0.6109	0.6254	0.6403	0.7532	0.8743	0.9824	0.0453	0.9493	1.5131	0.6899	1.0923	0.8596	3.1630	0.7759	0.7781	0.6082	0.8718	1.0375	0.6585	1.0150	1.2233	1.3038	0.7367	1.7179	1.1209	0.5641	1.3175	1.5756	1.0464	1.7725	1.1015	1.1287	1.0357	1.0008	0.2300	2.0029	0.6388	1.3148	1.6110	0.6356	0.8274	0.9712	0.7357	1.0307	1.3103	1.3218	0.8656	1.3711	0.4617	0.7846	1.2064	1.1526	0.9356	0.8588	0.7490	0.8080	0.6647	2.0186	0.7888	1.3140	0.9929	1.5971	0.4515	1.0833	1.1954	0.9328	0.7948
saccharic acid	0.6269	1.4624	0.5600	0.7265	3.7460	0.5263	1.6274	2.1374	0.4698	1.1462	0.6120	0.3979	0.7642	0.5714	0.7969	0.7840	1.2815	0.6071	0.6963	1.5070	1.2875	0.6209	1.6349	0.5843	1.3534	0.9554	0.7404	0.6061	1.0437	0.9163	0.5174	3.1944	1.1730	0.8018	0.5050	0.2765	0.4019	0.8623	0.6794	0.5526	0.5278	0.2820	1.7588	1.2607	0.4118	0.7602	1.0922	1.2513	0.5084	0.8306	0.2552	1.6859	1.6388	1.8123	1.1220	0.7652	1.2875	0.3340	0.6839	0.6254	2.1780	0.5149	0.8568	0.2493	1.0779	0.4480	0.7007	1.3856	0.8028	0.4604	1.1646	1.7023	1.2032	0.8915	1.1720	0.7944	0.8970	1.7702	1.0144	0.8340	1.0204	0.8226	0.7275	1.1680	1.3038	1.0392	1.3702	1.7360	0.6105	1.5362	0.5863	1.3132
serine	0.5332	0.0523	0.3275	0.0638	0.9482	0.2499	0.0982	0.3091	0.0645	0.1641	0.2762	1.7154	1.3699	0.6032	0.7079	1.1508	0.0342	0.8424	0.2038	0.0103	1.4363	0.2100	1.9760	0.2571	0.3959	0.3373	0.4009	0.1192	0.1132	0.4625	0.7002	0.0425	0.8591	2.8275	2.2058	0.9239	0.8369	0.5798	3.9348	0.7136	0.2119	1.9416	1.9686	0.8393	1.0490	5.1552	0.9246	2.0023	1.0220	2.9675	3.1543	0.4575	0.3008	1.0385	0.4131	1.6179	0.4157	0.7647	0.7103	0.5796	0.5144	1.0409	1.5811	3.0841	1.4370	1.6769	0.8983	0.0096	2.2804	0.8383	0.7686	0.3048	0.0217	0.1288	0.7397	3.4465	0.8859	1.1456	0.0991	0.6212	2.2211	1.8222	0.6694	0.8438	0.3457	1.1554	2.7498	2.2615	0.3115	0.2449	0.6052	0.6546
shikimic acid	4.5668	0.5791	0.7936	0.9048	0.2262	0.9888	0.5433	0.7703	0.4003	5.5330	3.4536	0.1842	0.4104	0.6833	0.8185	0.3374	1.4116	0.3117	0.7882	0.1461	0.6514	0.7182	0.2130	0.1967	12.5693	4.4385	1.2305	0.2892	1.0471	0.5123	0.6483	0.3778	0.2946	9.4950	0.7105	0.4905	0.2868	0.3389	0.6133	0.5022	0.2410	0.4664	2.0809	0.1819	0.2627	0.2977	0.4819	0.3762	0.5884	0.8131	0.2278	0.3692	1.1504	0.4485	3.7817	0.2433	0.3047	0.3195	0.9149	0.2550	0.4244	0.7835	0.2495	0.7579	0.2363	0.2876	0.4376	0.4407	0.5465	0.5558	0.2138	0.2876	4.4393	0.4361	0.3249	0.2114	0.2044	0.5418	0.5970	0.3576	0.5970	0.2931	2.4385	0.1586	0.3793	0.3941	0.3902	0.2969	0.3179	0.5869	0.2425	0.2907
sinapinic acid	0.4164	0.3489	1.1254	1.3392	0.5402	0.7878	0.3489	0.8103	1.4743	0.2476	2.4646	3.1511	0.4839	0.7765	1.3280	0.1688	0.6977	0.3151	1.5080	0.4839	0.6640	0.8328	0.0900	0.4727	2.2845	0.8103	1.9469	0.3714	1.5868	0.5177	1.2492	0.7653	0.7090	0.5289	0.9566	0.9341	0.1238	0.7540	1.8681	0.4389	1.0466	1.6318	2.0257	0.4164	1.6206	0.6640	1.2379	0.8778	0.7428	0.6302	0.1801	1.2829	0.5064	0.7315	5.6044	0.4502	0.7653	1.1817	0.3939	0.8215	0.3489	0.5852	1.0466	0.9341	0.4502	0.8891	1.5980	0.8665	0.6077	1.1929	0.3151	0.5402	0.1125	1.4743	2.2057	1.4067	1.9694	2.1607	1.2717	3.3086	2.8472	0.4164	0.8778	0.2813	0.5064	1.0354	0.2926	0.7765	0.9341	0.3714	0.3939	0.4502
sophorose	4.3952	1.2558	0.7221	1.4598	0.6436	0.4866	0.5180	1.8052	3.0452	1.2558	1.3028	0.5494	0.6593	1.0360	2.3389	0.5808	1.4127	0.6907	3.1394	2.0406	0.6279	0.7378	0.9575	0.8319	7.6601	0.3296	3.6103	0.7535	3.1080	0.4552	0.6122	1.0046	0.6279	0.9732	1.0674	1.0674	0.7064	0.3924	0.4395	0.8005	0.5965	0.4709	0.6750	0.6750	1.3656	0.5651	0.5494	0.5023	0.6122	0.2041	0.2825	0.9261	1.3185	0.8319	0.7378	0.9104	0.3139	1.2401	0.3610	0.8005	1.3656	0.6750	0.6122	1.0517	0.1884	0.7378	0.9889	0.8947	0.7064	0.3296	0.5965	0.8162	0.2198	0.7848	0.6436	0.2668	0.8476	0.5965	1.0046	1.1302	0.3924	0.6279	0.7535	0.6122	0.3453	0.3453	0.9104	0.7221	1.3342	0.3767	0.7064	0.3767
stearic acid	0.9993	0.9552	0.6604	1.4105	0.3281	0.5237	0.3845	3.2881	3.1633	1.5319	4.5986	0.4917	0.8668	2.7981	2.0964	0.7469	1.1215	0.5303	2.5064	0.6037	0.4917	1.4888	0.2438	1.8670	0.7031	0.8019	3.6382	1.2802	2.4809	1.0289	0.4346	0.5841	0.5057	0.2888	0.2367	1.2747	0.6696	0.8207	0.9200	1.2686	0.5358	0.7856	0.4840	0.5814	0.9792	0.3604	0.4319	0.4614	1.0047	0.4706	0.5748	0.9229	0.6667	0.6954	0.8564	0.6418	0.9882	1.0241	0.5159	0.9416	0.4924	0.6017	0.3912	0.4581	0.4824	1.6793	2.2144	1.9212	0.4613	0.7113	1.0993	1.3378	0.2946	0.9233	1.0870	0.4306	0.6589	0.4005	1.2914	3.3241	0.4331	0.2869	1.0089	0.6611	0.7310	0.4824	0.4295	0.7704	0.6255	0.8095	0.4367	0.5080
succinic acid	0.3554	1.2080	0.5920	0.5882	0.6438	0.5442	2.0981	0.3110	0.1853	4.0190	0.3877	0.5462	1.7757	0.6212	0.4404	1.1273	0.3352	0.3224	0.5637	1.3416	0.7214	0.3526	1.6510	0.4546	0.8410	1.0442	0.3220	1.8400	0.5168	0.8443	0.7084	1.4313	0.6492	0.7920	1.6784	0.4554	1.1535	1.3201	0.6026	0.8254	1.7693	0.9680	1.0091	3.6729	0.5148	1.0610	0.8283	0.9815	1.0428	0.7123	1.9821	0.5852	0.8836	0.8830	0.9590	0.7745	0.6892	0.4998	0.4159	1.2295	1.4087	1.1780	0.5943	1.4211	0.5839	1.1957	0.6289	4.5693	1.1336	1.6744	0.8090	1.0047	1.4189	0.5428	0.7930	1.5924	0.8937	0.9130	0.8566	0.5016	0.9509	0.6310	0.2289	2.3323	0.8834	0.9339	1.1208	0.3869	0.7060	1.3692	0.3481	0.7222
sulfuric acid	0.3426	0.3582	0.0609	5.9037	0.7338	0.7373	0.2817	5.0238	7.2166	3.2727	1.1268	0.0400	0.0643	2.0902	0.4591	0.0313	1.1686	0.1252	0.2713	13.1915	0.0157	1.3755	0.0226	0.1478	0.0400	1.7181	0.1878	2.0745	7.6861	0.0504	0.0887	3.3561	0.1026	0.0139	0.0209	0.1478	0.0330	0.0869	0.0365	0.2069	0.0348	0.0678	0.0157	0.1461	0.0922	0.0226	0.0261	0.0417	0.0452	0.0243	0.0348	0.0765	1.6398	0.4347	0.0278	0.0330	0.1774	0.0435	1.2642	0.1217	2.2554	0.0209	0.0574	0.0209	0.0313	0.9234	0.6121	0.8016	0.0348	1.5703	0.1148	0.1200	5.4098	0.8069	0.0991	0.0452	0.0869	0.0087	3.7144	1.3842	0.0226	0.0226	0.2330	1.0399	0.2765	0.0226	0.0278	0.2261	0.8069	0.9981	0.0904	5.8341
tagatose	0.5000	0.8115	7.4888	0.8051	1.1123	1.3791	0.3049	0.8790	0.2051	0.4591	0.2671	4.4056	1.3676	0.3581	0.6463	1.0802	0.8005	0.7109	1.4419	0.6050	0.8402	6.3163	0.1579	0.2082	1.2886	2.0816	0.1129	0.3906	1.3858	0.3806	0.5443	0.6205	0.5679	1.8426	1.1050	0.7687	1.7232	0.2296	0.3858	0.3402	0.2940	0.9795	1.6291	0.2085	0.8958	0.2242	0.8905	0.2483	0.7968	0.6267	0.1415	0.5344	0.6041	0.3478	2.7522	0.3711	1.2244	1.2894	1.8499	0.2376	0.7278	0.1771	0.7163	0.5014	0.2740	0.2034	3.9473	1.5799	0.3341	1.9370	0.1683	0.3812	0.9080	0.6445	0.4545	0.4045	0.3428	0.6074	4.7953	0.2660	3.6731	0.4779	0.2692	0.1882	0.6039	0.2417	0.5979	0.4507	0.2570	0.9073	0.1557	1.7424
tartaric acid	2.3358	0.6119	8.2915	0.0223	0.0274	0.0297	1.6653	0.0576	0.0170	0.0217	0.0589	0.0055	2.6719	0.0652	0.1188	0.0176	0.1166	2.2274	0.3055	1.1549	0.5271	0.0892	0.0185	0.0089	0.6013	2.6494	0.0355	0.0939	0.3901	0.0106	2.8094	0.0187	0.0102	0.0253	0.0130	0.4332	0.0106	0.0127	0.1009	0.0064	0.0102	0.0482	0.1001	0.0064	0.0115	0.0072	0.0125	0.0081	0.0140	0.2592	0.0302	0.0370	0.0170	0.0134	0.0495	0.0240	0.0327	0.0164	0.3469	0.0195	0.0210	0.0098	0.7232	0.0070	0.1171	0.1217	0.3693	0.0720	0.0127	0.0255	0.0159	0.0100	0.0408	0.0472	0.2173	0.0115	0.1972	0.0147	0.0136	0.0363	20.8945	0.1419	0.0153	0.0121	37.4753	0.0174	0.0144	0.0191	0.2520	0.0429	2.0966	0.1831
taurine	0.0200	0.0382	0.3237	0.4649	0.5401	0.4000	0.0539	0.0461	0.0352	0.0261	0.1352	0.0127	0.1236	0.0709	0.1533	0.0127	0.0200	0.0182	0.0697	0.0818	0.0400	0.0570	0.3528	0.1091	0.0461	0.0758	0.4503	0.0709	0.0873	0.8080	1.1256	1.3704	2.1590	2.4111	0.0788	1.0268	0.4025	1.5395	0.8061	0.2964	0.3461	1.3347	0.2649	1.9511	1.8305	0.6849	1.1510	0.4103	1.0540	1.0722	0.8255	1.8317	2.9354	2.1384	1.0868	2.4281	0.7843	2.3311	0.0430	0.1940	0.9480	0.5516	0.1546	2.0760	0.4455	0.6734	1.9772	0.2467	0.9516	1.3165	2.3881	0.3485	7.4844	0.9189	0.6061	0.7504	0.9971	0.3322	0.0327	0.7874	5.2848	0.5667	6.4994	0.1218	0.2582	0.3709	0.7073	0.8237	2.6209	0.1491	2.3578	7.5947
threitol	0.8600	0.7307	0.7844	1.8586	0.9538	2.1360	0.6778	1.5216	0.4354	0.4819	0.5759	0.5114	1.0063	0.5285	0.4677	1.1935	1.1984	0.9786	0.8180	1.0490	0.8207	1.7252	0.9997	0.9392	1.3717	0.9618	0.6608	0.6036	0.7486	0.6711	1.0963	5.4366	0.6483	0.9564	0.9885	0.8073	0.8046	0.6500	0.3517	0.6345	1.1201	0.8237	1.2076	1.9777	0.5492	1.0462	1.0317	0.8378	0.4709	0.4879	0.3094	0.8363	1.8345	0.6503	1.6580	0.7514	1.3329	0.5325	0.9137	0.6202	1.1101	0.8490	0.8728	0.5593	1.7378	1.1679	0.7949	0.9652	0.4821	0.7004	0.4560	4.8009	2.4418	0.6300	0.7530	0.6460	0.8049	1.2009	0.6906	0.4781	0.8777	0.5931	1.7309	0.4404	0.6769	0.8996	0.8432	0.8405	0.9632	1.1537	0.5438	0.6586
threonic acid	0.4462	0.5342	0.6264	2.2685	0.5379	0.6078	1.0343	0.8335	0.6488	3.0258	1.6685	0.5683	0.2532	1.1223	1.2499	0.5276	1.5059	1.2106	2.4035	0.7190	0.7991	2.5489	1.3896	1.4475	1.4357	0.6728	1.7281	2.2111	1.8185	0.5170	1.6850	0.8065	0.6088	1.0327	0.8906	1.2524	0.7101	1.3398	1.1043	0.2596	0.8480	1.5446	0.7738	0.6164	1.3498	0.6389	0.8287	0.8102	0.6170	1.6706	0.3144	0.9648	1.0274	0.8307	0.8665	0.7816	0.8504	0.7594	0.6098	0.2815	1.9025	0.8263	0.8081	0.6082	0.8569	0.6221	0.4649	0.7975	0.4546	0.5490	0.4969	0.9580	0.5817	1.2966	1.2304	0.6188	1.3006	0.8391	0.7293	0.3714	1.7326	0.6944	1.8482	1.3680	0.5361	1.0199	0.7739	0.3790	0.7331	1.8486	0.3149	1.4032
threonine	0.6151	0.4866	0.4506	0.1465	0.8960	0.5078	0.6844	0.6961	0.0915	0.0751	0.3475	1.0330	1.1425	0.6268	0.7178	1.3239	0.4173	0.5982	0.2343	0.0815	1.5270	0.2555	1.4302	0.2999	0.2481	0.6030	0.3099	0.4126	0.1978	0.3390	0.5305	0.0640	1.5646	2.1961	2.1035	1.0832	0.5226	0.4951	3.2513	0.5802	1.1589	0.9410	2.0628	0.5057	0.8664	4.3060	1.3059	0.8542	0.8875	2.3955	2.9339	0.3560	0.8902	1.2350	0.1888	2.0041	0.3147	0.6813	1.4323	0.5739	0.8061	0.9378	1.3133	2.5224	1.3181	1.7798	0.4385	0.0280	3.0519	1.6222	0.5369	0.1497	1.0922	0.8558	0.7897	3.0244	0.8939	0.6606	0.1883	0.4649	1.7603	0.9008	0.3792	0.7511	0.5300	2.1982	2.4040	3.1185	0.5152	0.4602	0.4501	0.9775
threose	0.4992	0.8208	0.4548	3.5828	0.2440	0.1109	5.2134	0.7654	0.9761	3.7159	2.4292	0.6101	0.6988	0.9096	0.7876	0.2662	2.4736	0.3217	0.9650	0.7099	0.5435	4.4037	1.7304	1.7304	0.8763	0.3882	2.7842	4.4591	1.8081	0.2440	1.9412	0.1997	0.2218	0.9539	0.1331	0.8874	0.6323	1.7970	0.5657	0.8319	0.7765	0.6544	0.9429	0.1886	0.5546	0.4437	0.5546	0.3771	0.2884	3.3055	0.1553	0.3328	0.4770	0.3660	0.8319	0.4881	0.9539	0.7432	0.6212	0.8541	1.4309	0.2218	0.5324	0.4770	0.7321	0.5879	1.7304	0.5213	0.2884	0.2551	0.3328	0.6877	0.2440	1.6195	1.0205	0.2773	0.7986	0.3328	0.4548	0.9207	2.6733	0.4104	1.2867	0.6766	0.4326	0.4437	0.2773	0.5102	0.2995	2.2185	0.5213	1.1869
thymine	0.8042	1.2089	1.0307	1.4760	0.9901	0.8657	0.6889	1.0844	1.0766	1.6083	1.6175	0.3615	0.7020	1.0189	1.6542	0.6863	0.2462	1.3045	1.0923	3.8662	1.0294	0.9522	0.3890	0.7609	1.0229	2.2265	1.3555	1.3595	1.0857	0.6955	1.3058	1.1892	1.1604	0.3811	0.3733	0.9783	0.3903	1.4328	0.9076	1.0962	3.3581	1.1211	0.4112	2.0065	0.6693	0.6143	1.5350	0.5894	1.1015	0.3130	0.3012	2.4609	1.3293	0.7701	0.5723	0.0655	1.7642	1.1866	0.7806	1.0975	0.8421	1.1106	0.4767	0.5527	1.3516	0.7531	1.0059	2.1099	0.2318	0.1087	1.1434	1.0465	0.1519	1.4328	0.8736	0.1716	1.0150	0.1598	0.6994	1.4944	0.7557	0.1506	1.0255	0.6496	1.2102	0.7767	0.3274	2.0903	1.0674	0.5606	0.3772	0.7544
trehalose	0.2418	0.2695	0.9036	0.1922	1.2246	4.9065	0.1803	0.4498	1.5457	0.2378	0.4419	0.3745	0.3230	0.3270	16.9467	0.5925	0.1823	0.7451	0.4003	5.9270	0.3646	0.3527	0.8937	0.3706	0.3230	0.6163	0.5628	1.0740	0.5846	0.3587	0.3824	0.2636	0.4280	0.5548	2.1738	0.7431	0.3745	4.3437	1.1236	0.3349	0.7907	1.1355	0.7213	0.4003	1.1156	0.2675	0.5648	0.4201	0.3844	0.4439	0.5073	1.6289	1.3396	1.4426	0.8243	0.7114	0.3824	0.6183	0.3071	0.4954	5.3622	0.5331	0.6123	0.6678	0.5212	0.5925	2.9447	0.4181	1.5100	0.9730	0.4320	0.3607	0.6123	0.4597	0.6222	0.3983	0.4994	0.0674	0.8759	0.3547	0.6381	0.3924	0.6084	0.2596	0.8858	0.3844	0.5390	0.7590	0.5132	0.3230	0.2754	0.4677
tryptophan	0.5258	0.6409	0.9064	0.3435	0.9255	1.0486	0.8707	0.6596	0.1223	0.3831	0.1378	0.5109	0.6383	0.4569	0.8837	1.0304	0.6687	0.4667	0.4073	0.1058	0.6305	0.2621	1.0531	1.0442	0.2232	0.9478	0.2439	0.4046	0.1068	1.8730	0.8090	0.3869	2.1442	0.6821	2.1904	0.9199	1.5240	0.8403	1.6275	0.2581	1.1983	1.3352	1.7082	1.1763	1.0351	5.2679	1.6847	0.9101	1.3962	1.0694	1.5219	0.4223	1.4233	1.3800	0.7259	1.7262	0.6378	1.4113	1.0022	0.4277	1.0036	1.2927	1.5794	1.6290	1.1116	0.4862	0.5944	1.2695	1.7204	0.9523	0.6228	0.4145	1.3883	1.1990	0.6439	1.2091	0.7878	1.2894	0.2934	0.4953	1.4268	1.3746	0.3787	1.5944	0.8555	1.6716	2.1059	2.3360	0.7020	0.8230	0.8074	0.5773
tyrosine	0.5622	0.7695	0.7063	0.5674	1.3258	1.3308	0.6943	1.5664	0.3522	0.4613	0.5097	0.8579	0.8522	0.8920	1.1019	0.9973	1.0156	0.6782	0.6925	0.3958	0.8506	0.4883	0.6802	0.8483	0.5474	1.6615	0.5051	0.8031	0.5982	1.5585	0.7869	1.4733	2.1599	0.8638	1.8884	0.6915	0.8876	0.6914	1.2594	0.4797	1.1869	0.9112	1.2950	0.6633	0.7684	3.2336	1.4031	0.7174	1.4709	0.8437	1.7016	0.6394	1.4072	1.6497	0.6476	1.5447	0.4647	0.9966	0.6509	0.3837	1.4319	0.9166	1.2019	1.5234	0.9112	0.7765	0.6679	1.6882	2.1616	1.0902	0.8113	0.3245	1.0139	1.4011	0.7928	1.1060	0.8768	1.5562	0.5357	0.4880	1.0641	1.1797	0.4680	1.2477	1.1756	1.4613	1.0752	1.7570	0.8619	0.7661	0.4555	0.5805
UDP-glucuronic acid	2.0986	0.3330	0.9262	0.4794	1.6458	0.6207	0.7126	0.7904	0.6359	0.4583	1.7427	0.4015	0.5958	0.3705	1.3415	1.1656	4.6288	0.2827	1.9124	7.5181	0.4568	0.6631	0.2748	0.1940	3.4339	0.7978	1.1188	0.7530	1.6985	0.3740	0.9300	0.5952	0.1902	1.2361	1.6903	2.1597	0.2833	0.3263	0.1958	1.3020	0.6383	0.2646	1.3699	0.5010	0.3041	0.6898	0.7296	0.7468	0.3752	0.2350	0.3324	0.4875	1.8349	1.0044	0.6204	0.2075	0.3649	2.0626	0.4861	0.7761	0.1999	1.5566	0.3488	0.2865	4.9794	0.3260	9.4701	0.6283	0.2713	0.4536	0.5976	1.1715	0.2505	1.0172	0.3497	0.2754	0.1967	0.2019	0.5031	0.2853	0.4709	0.3196	0.6345	0.3222	0.3784	0.8510	0.3084	1.1457	0.4033	1.9116	0.2467	0.2730
uracil	0.1696	0.3819	1.2931	0.5955	0.5483	0.2742	2.1739	0.1005	0.2151	0.6346	0.5871	0.9302	0.2427	0.3334	0.1812	0.7038	0.9526	0.5588	0.4110	0.2846	0.2753	0.3258	1.4895	0.0813	0.2870	0.7619	0.2058	0.1884	0.5750	0.5834	1.2847	1.1265	1.8101	0.6419	0.5921	1.0051	2.1968	2.0090	2.1657	0.3854	1.9312	1.0866	0.9289	1.4131	0.9701	2.5140	2.6050	2.1657	0.6324	0.9095	0.3103	0.3580	1.1177	0.9263	0.2367	0.5166	0.8937	0.4259	0.5345	0.7416	1.8662	0.9218	2.8564	0.8609	1.2107	0.8545	0.6812	5.2976	0.4531	1.4293	0.4633	0.3457	0.5302	1.0899	0.7964	0.8538	0.8844	0.4158	1.3889	2.2993	0.6033	0.5845	1.0206	0.7315	0.4037	1.6105	1.1373	5.1966	1.2914	0.7992	0.4434	1.8977
urea	0.2530	0.2059	3.2095	1.0123	2.2784	0.8568	0.2721	0.3023	0.0795	2.2187	0.1077	0.4702	0.1960	3.5431	0.2760	0.3415	0.1758	1.7936	0.1792	0.9821	0.3373	0.1414	0.5216	0.1021	1.1608	0.3410	1.3322	1.5143	4.1177	0.3469	0.1696	0.1667	0.1400	0.4209	1.0441	3.2407	0.3101	2.9951	0.8593	0.1689	0.4950	0.3546	0.2144	2.4921	0.3113	1.0611	3.5535	0.4301	0.2769	2.0146	1.4087	3.3479	0.3219	2.4366	0.1981	0.9152	0.3020	0.4160	0.2319	0.2562	2.0766	0.1894	0.7090	3.3100	0.2518	3.9510	2.8401	0.2139	0.8197	0.2758	0.1740	0.0918	0.0778	0.1833	0.7973	1.6536	0.7948	0.2028	0.3574	0.2029	0.6728	2.0164	1.0211	2.4816	0.2946	0.3723	0.9035	0.2958	1.5691	1.7585	2.1669	0.0522
uric acid	1.1955	1.0691	1.1355	1.5795	0.6529	0.6286	0.2456	0.7168	0.7809	0.9908	0.7618	1.0671	0.9499	1.2266	0.8504	1.1162	0.9551	1.3260	0.9286	1.3977	1.0412	0.5880	0.5449	1.5782	0.6822	0.9663	1.1512	0.7300	1.3765	1.4283	0.0023	1.5937	0.6597	0.4767	0.4527	1.4115	0.6970	1.2660	1.1500	1.6270	1.4506	1.0480	0.3804	1.0720	1.7177	0.4959	0.7352	0.7545	1.3682	0.4887	1.0285	1.5716	0.6967	1.2997	0.8883	0.6297	1.5986	1.8219	1.0864	1.2455	0.6996	1.4193	0.7771	1.1101	1.1124	1.4175	0.9993	1.1445	0.6350	0.2637	0.9131	0.8602	0.3005	1.1665	1.4582	0.6568	1.2077	0.6990	1.2812	1.5114	0.7004	0.5424	1.4868	1.3945	1.0447	0.4378	0.9544	0.3829	1.6312	0.9739	1.4680	0.9738
uridine	1.9243	0.5354	1.1594	0.4066	0.3422	4.9355	0.9702	2.4356	0.6441	1.9565	2.0773	0.3704	0.4549	0.3019	1.2077	0.4589	1.0628	1.0064	1.1675	1.2842	1.7391	4.3921	0.2335	0.4710	3.1763	0.6401	3.9814	0.6159	1.0105	1.0789	0.7287	0.9299	0.3301	0.8655	0.1973	1.2359	0.2375	0.3824	0.7488	0.7729	0.5918	0.1047	2.9589	0.5717	0.4589	0.5676	0.7327	0.2295	1.5096	0.6240	0.2375	0.9058	1.9646	0.4549	0.6481	1.0185	0.8253	2.1779	1.4291	0.6522	2.3792	1.2520	0.4589	2.1900	0.4066	0.1932	0.4710	0.7609	0.8374	0.5233	0.2053	0.1570	0.3261	0.7488	0.7689	0.3543	0.6965	0.4147	0.6361	0.5596	1.8478	0.4670	0.5717	0.1932	1.2520	1.6465	0.9541	0.7448	0.8494	0.6119	0.5596	0.8293
urocanic acid	0.5499	0.5163	2.2249	1.3265	2.0989	0.7724	1.4189	0.0798	4.4707	0.8144	0.6087	0.8144	0.7766	1.0285	0.9235	1.8806	0.9193	0.6297	0.4576	1.1166	1.3475	0.6465	2.0402	0.5499	1.5910	0.6633	0.2477	0.3400	0.7892	0.7094	1.2594	2.1367	0.7598	1.0285	1.3055	0.7430	0.8606	0.9571	1.2929	0.6675	1.1292	0.9067	0.6423	0.9235	0.7556	1.6791	0.9949	1.0495	1.1796	1.2174	0.6339	0.9151	0.0840	0.2477	0.8899	1.7379	1.2845	1.1922	0.7682	0.5037	1.6833	0.8983	3.1232	0.9613	0.6465	1.1964	0.8732	0.7976	1.1376	0.7388	0.6297	0.3862	0.4534	0.5667	0.6297	1.0956	0.6717	1.4273	0.1847	0.5499	0.2057	1.0243	1.1712	1.0327	1.1754	0.5625	1.7505	0.3778	1.1040	1.3013	0.7052	0.8396
valine	0.4890	0.5363	0.9947	0.8437	0.8753	0.6301	0.8117	2.1165	0.4822	0.5800	0.5815	1.2336	0.7573	1.2543	0.6925	1.3393	0.8153	1.2402	0.4951	0.0976	0.8345	0.3809	1.1856	0.6548	0.6820	1.2977	0.8180	0.9542	1.4092	0.6536	1.0117	0.7192	0.9848	1.2652	1.5342	1.1661	0.5400	0.9590	1.4031	0.5259	1.2628	1.1846	0.7993	1.3728	0.7706	1.6238	1.5447	0.8413	1.0858	1.1472	1.5551	1.1115	1.1853	1.5782	0.6293	1.9985	0.7515	1.2429	0.5053	0.4941	2.0203	0.8134	1.0515	1.8601	0.9333	1.4857	1.4369	0.5106	2.2133	1.3883	0.8141	0.4310	0.4399	0.9488	0.8284	1.6423	0.8311	0.8726	0.8476	0.3613	0.8012	1.4565	0.8044	0.9600	0.6395	0.8294	1.6651	1.3422	1.1261	0.7786	0.7364	0.5997
vanillic acid	4.3493	0.2223	8.5505	0.2738	0.3576	2.0297	0.3898	3.0091	0.7764	0.6347	2.3938	0.3383	0.5896	2.3454	0.7088	0.3190	0.7249	0.6798	0.7829	0.3737	3.2024	1.0503	0.0999	0.1772	1.7526	0.9343	0.7571	0.3479	7.8256	0.4833	0.3318	0.3318	0.4027	1.3016	0.9021	0.9601	0.5090	0.7732	1.4401	0.7184	0.9118	1.7462	1.1695	0.2062	1.4305	0.3737	0.7603	0.3479	0.7088	0.7088	0.4478	0.4220	0.7378	0.6669	0.9440	1.0277	0.3608	0.6701	0.6443	0.4382	1.8042	0.6895	0.3383	0.5960	0.5606	0.5702	2.2037	0.4897	0.8634	0.7958	0.4027	0.3093	0.2738	0.4446	1.4433	0.4285	1.4401	0.3318	0.1965	1.0857	0.6121	0.1579	0.8666	0.3544	2.0265	0.7056	0.4800	0.9085	0.4736	0.3190	0.2577	0.6959
xanthine	0.3800	1.0315	0.6331	0.8062	1.2667	0.3989	2.5161	0.0705	0.3942	0.4610	0.3021	1.2741	0.3031	0.2837	0.2347	1.3804	0.6868	0.8015	0.3437	0.7341	0.7762	0.1442	2.7366	0.9978	0.7347	0.3873	0.4621	0.4947	0.6294	0.9541	2.6634	1.3704	3.0692	2.2919	0.6936	0.8578	1.1941	1.2772	0.6568	0.7831	1.4099	0.4421	0.8589	2.1829	0.9415	2.9639	1.7219	1.4825	0.5363	0.6999	0.6147	1.0757	0.8410	0.5557	0.6868	1.2057	0.8794	0.9915	0.3563	0.6847	2.1072	0.6573	1.8061	0.5084	1.2278	0.6347	0.6315	0.6410	2.6155	1.3688	0.6678	0.5542	2.1972	0.6952	0.5252	1.3209	0.4247	1.5430	0.4800	0.5257	0.6631	1.1825	0.3984	1.4835	0.6231	1.7593	1.1409	0.3426	1.3288	1.2609	1.0836	0.9931
xanthosine	0.5913	0.4462	0.6021	1.2364	1.3063	0.5645	1.0160	0.5483	0.9676	0.4247	1.7095	1.0590	0.7365	0.6021	0.8494	0.9945	1.4783	1.3063	0.9408	0.9838	1.6826	0.4408	1.7041	1.0106	0.8332	0.8010	1.0160	0.9945	0.5214	1.0698	2.6072	1.5375	1.3332	1.7525	1.2364	0.5214	1.3117	0.0968	0.3225	0.9192	1.0644	0.7203	1.2095	1.5482	0.5322	1.4407	1.6235	0.8171	0.3924	0.7042	0.8977	0.6827	0.6505	0.7526	2.0213	1.1773	1.1773	1.1020	0.2527	1.0160	1.2955	0.5860	1.3923	0.2312	1.0644	0.4677	0.9031	0.9945	1.0966	0.8010	1.1020	0.8816	3.1018	1.1181	0.6397	1.1665	0.5860	1.6396	0.9408	0.9354	0.5537	0.7311	0.9891	1.1827	1.0321	0.7956	1.3816	0.6666	1.1128	1.5536	0.4623	0.7365
xylitol	0.5952	1.1342	1.2188	0.9007	1.7169	0.8097	1.0266	0.2586	0.1252	0.8973	1.3319	0.9152	0.4596	0.5005	1.3088	1.1301	0.9655	0.3202	0.5382	1.5826	0.6485	0.5746	2.2450	0.7644	1.0312	0.8369	0.5076	0.3843	0.8946	0.8402	1.1030	1.2461	1.3238	1.2108	1.4193	0.8719	0.8177	0.7624	1.1967	0.6021	0.4457	0.7657	1.5190	1.2674	0.7220	1.2744	1.3280	2.4517	0.8459	0.7199	0.4481	1.0435	1.5608	0.9691	0.6627	0.9475	0.7622	1.2930	0.4241	0.3831	1.6764	0.8501	0.9460	0.8847	0.9295	0.9597	1.0096	1.4671	1.2285	0.7525	2.4695	1.1712	4.1124	0.8033	0.6844	0.8378	0.7155	0.9147	0.7242	0.5406	0.9793	1.2910	0.7744	1.0198	1.0283	1.1742	1.6254	0.7203	0.8154	0.8192	0.5539	0.6707
xylonic acid	1.3860	0.7003	0.8353	1.0103	0.3502	3.1806	4.0086	1.0031	0.3210	0.2845	0.8572	0.2590	0.6967	0.4778	0.8353	1.0395	0.7769	1.8711	1.0067	0.5106	0.5070	1.3131	0.3429	0.3064	0.8389	0.6128	0.5435	0.3647	1.3860	1.3642	4.6359	0.6383	0.1897	0.5763	1.5502	0.8863	0.3684	0.5216	0.8097	0.8572	0.6055	1.7253	2.7137	0.7477	1.1307	0.4705	0.8097	0.5690	1.6377	1.1635	0.3465	0.9265	1.2219	1.4407	1.5575	0.6164	0.9228	1.4152	0.9775	0.2590	1.2037	2.4511	0.4851	0.5216	0.8170	1.0833	0.1532	1.4298	0.5836	0.9739	0.9775	0.7441	0.6456	0.9338	1.5283	0.2079	0.9447	1.6596	1.5246	0.4888	1.1088	0.5216	1.0176	0.2553	1.5356	2.0572	0.4669	0.6602	0.5070	2.3052	0.1641	0.7623
xylose	0.1332	0.2335	0.4708	5.3440	0.2257	6.5127	0.4188	0.1281	1.4212	0.4324	1.0788	0.6334	3.6791	1.7307	0.5320	0.5704	0.3745	0.3334	0.5648	0.5084	0.3660	8.9213	0.5492	0.3423	1.0084	0.4460	0.4157	0.3466	2.4034	0.6575	1.1185	0.2839	0.3379	0.5463	0.1940	0.4937	0.3973	0.5285	0.2602	0.5486	0.5583	1.2108	2.7286	1.1036	0.5271	0.5200	0.6850	0.1783	0.4304	0.7696	0.3564	0.4113	0.9560	0.5947	0.5638	0.6283	3.2802	0.4529	0.4382	0.3026	0.6580	1.4288	0.8790	0.6215	4.4280	1.2946	0.2875	0.5623	0.7715	0.5888	0.7660	2.3491	3.6214	0.6074	0.5227	0.5292	0.7115	0.3887	0.6190	0.3950	1.3511	0.4488	0.9786	0.2817	0.7595	0.7146	0.6249	0.5415	0.7263	0.6825	0.3650	0.3082
xylulose NIST	0.6869	0.8041	1.1066	1.4510	1.6081	0.8856	1.2639	0.3738	0.5452	0.8844	0.6315	1.0018	0.4590	0.4906	1.2559	1.3157	1.0518	0.8169	0.6541	1.3531	1.0158	0.5862	2.0830	0.9310	0.8533	0.8319	0.5418	0.5252	0.9432	0.9750	1.1153	1.0934	1.1779	1.4080	1.4324	0.8738	1.1699	1.1703	0.8065	0.6491	0.9596	0.3868	1.3263	1.3375	1.0084	1.3996	1.5472	1.4340	0.8994	1.0654	0.6327	1.2781	1.4774	1.0914	0.5570	0.4122	1.0132	1.1179	0.6052	0.4322	1.6165	1.0692	1.1096	0.9186	0.8770	0.8029	0.2085	1.4566	2.6857	0.9030	1.9338	0.7975	1.0110	0.7735	0.2135	1.2329	0.2697	1.1511	0.7225	0.6128	1.1471	1.4354	0.8850	1.2991	0.4522	1.4100	1.7941	0.7497	1.1253	1.1849	0.6385	0.7079

Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

F1	Cohort:CSMC | Treatment:ICPBS Urine-IC12 | SubCondition:SEVERE
F2	Cohort:CSMC | Treatment:ICPBS Urine-IC14 | SubCondition:SEVERE
F3	Cohort:CSMC | Treatment:ICPBS Urine-IC19 | SubCondition:SEVERE
F4	Cohort:CSMC | Treatment:ICPBS Urine-IC20 | SubCondition:SEVERE
F5	Cohort:CSMC | Treatment:ICPBS Urine-IC21 | SubCondition:SEVERE
F6	Cohort:CSMC | Treatment:ICPBS Urine-IC22 | SubCondition:SEVERE
F7	Cohort:CSMC | Treatment:ICPBS Urine-IC30 | SubCondition:SEVERE
F8	Cohort:CSMC | Treatment:ICPBS Urine-IC31 | SubCondition:SEVERE
F9	Cohort:CSMC | Treatment:ICPBS Urine-IC32 | SubCondition:SEVERE
F10	Cohort:CSMC | Treatment:ICPBS Urine-IC48 | SubCondition:SEVERE
F11	Cohort:CSMC | Treatment:ICPBS Urine-IC52 | SubCondition:SEVERE
F12	Cohort:CSMC | Treatment:ICPBS Urine-IC53 | SubCondition:SEVERE
F13	Cohort:CSMC | Treatment:ICPBS Urine-IC5 | SubCondition:SEVERE
F14	Cohort:CSMC | Treatment:ICPBS Urine-IC9 | SubCondition:SEVERE
F15	Cohort:CSMC | Treatment:Matched control-C10 | SubCondition:n/a
F16	Cohort:CSMC | Treatment:Matched control-C13 | SubCondition:n/a
F17	Cohort:CSMC | Treatment:Matched control-C15 | SubCondition:n/a
F18	Cohort:CSMC | Treatment:Matched control-C16 | SubCondition:n/a
F19	Cohort:CSMC | Treatment:Matched control-C17 | SubCondition:n/a
F20	Cohort:CSMC | Treatment:Matched control-C18 | SubCondition:n/a
F21	Cohort:CSMC | Treatment:Matched control-C26 | SubCondition:n/a
F22	Cohort:CSMC | Treatment:Matched control-C27 | SubCondition:n/a
F23	Cohort:CSMC | Treatment:Matched control-C28 | SubCondition:n/a
F24	Cohort:CSMC | Treatment:Matched control-C33 | SubCondition:n/a
F25	Cohort:CSMC | Treatment:Matched control-C40 | SubCondition:n/a
F26	Cohort:CSMC | Treatment:Matched control-C45 | SubCondition:n/a
F27	Cohort:CSMC | Treatment:Matched control-C49 | SubCondition:n/a
F28	Cohort:CSMC | Treatment:Matched control-C50 | SubCondition:n/a
F29	Cohort:CSMC | Treatment:Matched control-C51 | SubCondition:n/a
F30	Cohort:INHA | Treatment:ICPBS Urine-IC 10 | SubCondition:SEVERE
F31	Cohort:INHA | Treatment:ICPBS Urine-IC 11 | SubCondition:MODEST
F32	Cohort:INHA | Treatment:ICPBS Urine-IC 12 | SubCondition:MODEST
F33	Cohort:INHA | Treatment:ICPBS Urine-IC 13 | SubCondition:MODEST
F34	Cohort:INHA | Treatment:ICPBS Urine-IC 14 | SubCondition:SEVERE
F35	Cohort:INHA | Treatment:ICPBS Urine-IC 15 | SubCondition:SEVERE
F36	Cohort:INHA | Treatment:ICPBS Urine-IC 16 | SubCondition:SEVERE
F37	Cohort:INHA | Treatment:ICPBS Urine-IC 17 | SubCondition:MODEST
F38	Cohort:INHA | Treatment:ICPBS Urine-IC 18 | SubCondition:MODEST
F39	Cohort:INHA | Treatment:ICPBS Urine-IC 19 | SubCondition:SEVERE
F40	Cohort:INHA | Treatment:ICPBS Urine-IC 1 | SubCondition:SEVERE
F41	Cohort:INHA | Treatment:ICPBS Urine-IC 20 | SubCondition:SEVERE
F42	Cohort:INHA | Treatment:ICPBS Urine-IC 21 | SubCondition:MODEST
F43	Cohort:INHA | Treatment:ICPBS Urine-IC 22 | SubCondition:INTERMEDIATE
F44	Cohort:INHA | Treatment:ICPBS Urine-IC 24 | SubCondition:MODEST
F45	Cohort:INHA | Treatment:ICPBS Urine-IC 25 | SubCondition:MODEST
F46	Cohort:INHA | Treatment:ICPBS Urine-IC 26 | SubCondition:MODEST
F47	Cohort:INHA | Treatment:ICPBS Urine-IC 27 | SubCondition:INTERMEDIATE
F48	Cohort:INHA | Treatment:ICPBS Urine-IC 28 | SubCondition:MODEST
F49	Cohort:INHA | Treatment:ICPBS Urine-IC 29 | SubCondition:SEVERE
F50	Cohort:INHA | Treatment:ICPBS Urine-IC 2 | SubCondition:SEVERE
F51	Cohort:INHA | Treatment:ICPBS Urine-IC 30 | SubCondition:INTERMEDIATE
F52	Cohort:INHA | Treatment:ICPBS Urine-IC 31 | SubCondition:SEVERE
F53	Cohort:INHA | Treatment:ICPBS Urine-IC 32 | SubCondition:MODEST
F54	Cohort:INHA | Treatment:ICPBS Urine-IC 33 | SubCondition:MODEST
F55	Cohort:INHA | Treatment:ICPBS Urine-IC 34 | SubCondition:SEVERE
F56	Cohort:INHA | Treatment:ICPBS Urine-IC 35 | SubCondition:SEVERE
F57	Cohort:INHA | Treatment:ICPBS Urine-IC 36 | SubCondition:SEVERE
F58	Cohort:INHA | Treatment:ICPBS Urine-IC 37 | SubCondition:MODEST
F59	Cohort:INHA | Treatment:ICPBS Urine-IC 38 | SubCondition:INTERMEDIATE
F60	Cohort:INHA | Treatment:ICPBS Urine-IC 39 | SubCondition:SEVERE
F61	Cohort:INHA | Treatment:ICPBS Urine-IC 3 | SubCondition:SEVERE
F62	Cohort:INHA | Treatment:ICPBS Urine-IC 40 | SubCondition:INTERMEDIATE
F63	Cohort:INHA | Treatment:ICPBS Urine-IC 41 | SubCondition:MODEST
F64	Cohort:INHA | Treatment:ICPBS Urine-IC 42 | SubCondition:INTERMEDIATE
F65	Cohort:INHA | Treatment:ICPBS Urine-IC 43 | SubCondition:INTERMEDIATE
F66	Cohort:INHA | Treatment:ICPBS Urine-IC 4 | SubCondition:INTERMEDIATE
F67	Cohort:INHA | Treatment:ICPBS Urine-IC 5 | SubCondition:MODEST
F68	Cohort:INHA | Treatment:ICPBS Urine-IC 6 | SubCondition:SEVERE
F69	Cohort:INHA | Treatment:ICPBS Urine-IC 7 | SubCondition:MODEST
F70	Cohort:INHA | Treatment:ICPBS Urine-IC 8 | SubCondition:INTERMEDIATE
F71	Cohort:INHA | Treatment:ICPBS Urine-IC 9 | SubCondition:MODEST
F72	Cohort:INHA | Treatment:Matched control-C 10 | SubCondition:n/a
F73	Cohort:INHA | Treatment:Matched control-C 11 | SubCondition:n/a
F74	Cohort:INHA | Treatment:Matched control-C 12 | SubCondition:n/a
F75	Cohort:INHA | Treatment:Matched control-C 13 | SubCondition:n/a
F76	Cohort:INHA | Treatment:Matched control-C 14 | SubCondition:n/a
F77	Cohort:INHA | Treatment:Matched control-C 15 | SubCondition:n/a
F78	Cohort:INHA | Treatment:Matched control-C 16 | SubCondition:n/a
F79	Cohort:INHA | Treatment:Matched control-C 17 | SubCondition:n/a
F80	Cohort:INHA | Treatment:Matched control-C 18 | SubCondition:n/a
F81	Cohort:INHA | Treatment:Matched control-C 19 | SubCondition:n/a
F82	Cohort:INHA | Treatment:Matched control-C 1 | SubCondition:n/a
F83	Cohort:INHA | Treatment:Matched control-C 20 | SubCondition:n/a
F84	Cohort:INHA | Treatment:Matched control-C 21 | SubCondition:n/a
F85	Cohort:INHA | Treatment:Matched control-C 2 | SubCondition:n/a
F86	Cohort:INHA | Treatment:Matched control-C 3 | SubCondition:n/a
F87	Cohort:INHA | Treatment:Matched control-C 4 | SubCondition:n/a
F88	Cohort:INHA | Treatment:Matched control-C 5 | SubCondition:n/a
F89	Cohort:INHA | Treatment:Matched control-C 6 | SubCondition:n/a
F90	Cohort:INHA | Treatment:Matched control-C 7 | SubCondition:n/a
F91	Cohort:INHA | Treatment:Matched control-C 8 | SubCondition:n/a
F92	Cohort:INHA | Treatment:Matched control-C 9 | SubCondition:n/a