Adding example data

inst/extdata/metabolomics_features_info.csv

@@ -0,0 +1,56 @@
+feature_id,hmdb_id,name,chemical_formula,monisotopic_molecular_weight,cas_registry_number,smiles,inchikey,kegg_id,direct_parent,super_class,t_value,p_value,padj,de_signif,de_status
+HMDB00001,HMDB0000001,1-Methylhistidine,C7H11N3O2,169.085126611,332-80-9,CN1C=NC(C[C@H](N)C(O)=O)=C1,BRMWTNUJHUMWMS-LURJTMIESA-N,C01152,Histidine and derivatives,Organic acids and derivatives,-0.5557019869139748,0.5797634870496092,0.6784466337814576,Not DE,Not DE
+HMDB00008,HMDB0000008,2-Hydroxybutyric acid,C4H8O3,104.047344118,3347-90-8,CC[C@H](O)C(O)=O,AFENDNXGAFYKQO-VKHMYHEASA-N,C05984,Alpha hydroxy acids and derivatives,Organic acids and derivatives,0.21815616579597694,0.8276320538012352,0.8925443717464301,Not DE,Not DE
+HMDB00357,HMDB0000011,3-Hydroxybutyric acid,C4H8O3,104.047344122,625-72-9,C[C@@H](O)CC(O)=O,WHBMMWSBFZVSSR-GSVOUGTGSA-N,C01089,Beta hydroxy acids and derivatives,Organic acids and derivatives,-9.738887943836206,2.353250357871117e-17,2.157146161381857e-16,DE,downregulated
+HMDB00042,HMDB0000042,Acetic acid,C2H4O2,60.021129372,64-19-7,CC(O)=O,QTBSBXVTEAMEQO-UHFFFAOYSA-N,C00033,Carboxylic acids,Organic acids and derivatives,-12.532349119406408,1.7531010450185242e-24,4.8210278738009415e-23,DE,downregulated
+HMDB00043,HMDB0000043,Betaine,C5H12NO2,118.086803633,6915-17-9,C[N+](C)(C)CC(O)=O,KWIUHFFTVRNATP-UHFFFAOYSA-O,NA,Alpha amino acids,Organic acids and derivatives,-7.9073179283012385,7.827087960027181e-13,3.913543980013591e-12,DE,downregulated
+HMDB00060,HMDB0000060,Acetoacetic acid,C4H6O3,102.031694058,541-50-4,CC(=O)CC(O)=O,WDJHALXBUFZDSR-UHFFFAOYSA-N,C00164,Short-chain keto acids and derivatives,Organic acids and derivatives,-0.43698342378275346,0.6628164196709467,0.7439776139163687,Not DE,Not DE
+HMDB00062,HMDB0000062,L-Carnitine,C7H16NO3,162.113018383,541-15-1,C[N+](C)(C)C[C@H](O)CC(O)=O,PHIQHXFUZVPYII-ZCFIWIBFSA-O,C00318,Carnitines,Organic nitrogen compounds,8.234759539082628,1.271548730762393e-13,6.993518019193162e-13,DE,upregulated
+HMDB00064,HMDB0000064,Creatine,C4H9N3O2,131.069476547,57-00-1,CN(CC(O)=O)C(N)=N,CVSVTCORWBXHQV-UHFFFAOYSA-N,C00300,Alpha amino acids and derivatives,Organic acids and derivatives,-3.5108221650325317,6.052143693523638e-4,0.0015850852530657146,DE,downregulated
+HMDB00092,HMDB0000092,Dimethylglycine,C4H9NO2,103.063328537,1118-68-9,CN(C)CC(O)=O,FFDGPVCHZBVARC-UHFFFAOYSA-N,C01026,Alpha amino acids,Organic acids and derivatives,3.037319117765258,0.0028585415729566587,0.006550824438025676,DE,upregulated
+HMDB00094,HMDB0000094,Citric acid,C6H8O7,192.02700261,77-92-9,OC(=O)CC(O)(CC(O)=O)C(O)=O,KRKNYBCHXYNGOX-UHFFFAOYSA-N,C00158,Tricarboxylic acids and derivatives,Organic acids and derivatives,-19.549491462057404,2.484151282901614e-41,1.3662832055958878e-39,DE,downregulated
+HMDB00097,HMDB0000097,Choline,C5H14NO,104.107539075,62-49-7,C[N+](C)(C)CCO,OEYIOHPDSNJKLS-UHFFFAOYSA-N,C00114,Cholines,Organic nitrogen compounds,-1.0235858743276847,0.3078349288958022,0.40311716879212195,Not DE,Not DE
+HMDB00108,HMDB0000108,Ethanol,C2H6O,46.041864814,64-17-5,CCO,LFQSCWFLJHTTHZ-UHFFFAOYSA-N,C00469,Primary alcohols,Organic oxygen compounds,0.5599961377578232,0.5763965801042497,0.6784466337814576,Not DE,Not DE
+HMDB00122,HMDB0000122,D-Glucose,C6H12O6,180.063388116,492-61-5,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,WQZGKKKJIJFFOK-VFUOTHLCSA-N,C00221,Hexoses,Organic oxygen compounds,-4.642698885854956,7.965261606545053e-6,2.920595922399853e-5,DE,downregulated
+HMDB00123,HMDB0000123,Glycine,C2H5NO2,75.032028409,56-40-6,NCC(O)=O,DHMQDGOQFOQNFH-UHFFFAOYSA-N,C00037,Alpha amino acids,Organic acids and derivatives,-3.087738768317527,0.0024419030202022154,0.00583933330917921,DE,downregulated
+HMDB00131,HMDB0000131,Glycerol,C3H8O3,92.047344122,56-81-5,OCC(O)CO,PEDCQBHIVMGVHV-UHFFFAOYSA-N,C00116,Sugar alcohols,Organic oxygen compounds,0.13746825159661877,0.8908625150665168,0.9422584293972774,Not DE,Not DE
+HMDB00142,HMDB0000142,Formic acid,CH2O2,46.005479308,64-18-6,OC=O,BDAGIHXWWSANSR-UHFFFAOYSA-N,C00058,Carboxylic acids,Organic acids and derivatives,-2.3009072180291392,0.022906535536216393,0.04199531514973005,DE,downregulated
+HMDB00148,HMDB0000148,L-Glutamic acid,C5H9NO4,147.053157781,56-86-0,N[C@@H](CCC(O)=O)C(O)=O,WHUUTDBJXJRKMK-VKHMYHEASA-N,C00025,Glutamic acid and derivatives,Organic acids and derivatives,-9.076642275656374,1.0790463679370251e-15,7.418443779567047e-15,DE,downregulated
+HMDB00157,HMDB0000157,Hypoxanthine,C5H4N4O,136.03851077,68-94-0,OC1=NC=NC2=C1NC=N2,FDGQSTZJBFJUBT-UHFFFAOYSA-N,C00262,Hypoxanthines,Organoheterocyclic compounds,0.6988663958910065,0.4896841435862187,0.598502842160934,Not DE,Not DE
+HMDB00158,HMDB0000158,L-Tyrosine,C9H11NO3,181.073893223,60-18-4,N[C@@H](CC1=CC=C(O)C=C1)C(O)=O,OUYCCCASQSFEME-QMMMGPOBSA-N,C00082,Tyrosine and derivatives,Organic acids and derivatives,-8.64239827538272,1.2828814413120381e-14,7.839831030240233e-14,DE,downregulated
+HMDB00159,HMDB0000159,L-Phenylalanine,C9H11NO2,165.078978601,63-91-2,N[C@@H](CC1=CC=CC=C1)C(O)=O,COLNVLDHVKWLRT-QMMMGPOBSA-N,C00079,Phenylalanine and derivatives,Organic acids and derivatives,9.977555478726362,5.86084225123134e-18,6.446926476354474e-17,DE,upregulated
+HMDB00161,HMDB0000161,L-Alanine,C3H7NO2,89.047678473,56-41-7,C[C@H](N)C(O)=O,QNAYBMKLOCPYGJ-REOHCLBHSA-N,C00041,Alanine and derivatives,Organic acids and derivatives,-0.7110205641356101,0.47828027343201107,0.5978503417900138,Not DE,Not DE
+HMDB00162,HMDB0000162,L-Proline,C5H9NO2,115.063328537,147-85-3,OC(=O)[C@@H]1CCCN1,ONIBWKKTOPOVIA-BYPYZUCNSA-N,C00148,Proline and derivatives,Organic acids and derivatives,-5.32794267081562,3.976781055239934e-7,1.5623068431299738e-6,DE,downregulated
+HMDB00167,HMDB0000167,L-Threonine,C4H9NO3,119.058243159,72-19-5,C[C@@H](O)[C@H](N)C(O)=O,AYFVYJQAPQTCCC-GBXIJSLDSA-N,C00188,L-alpha-amino acids,Organic acids and derivatives,-6.287254862184907,4.099018553829717e-9,1.734200157389496e-8,DE,downregulated
+HMDB00168,HMDB0000168,L-Asparagine,C4H8N2O3,132.053492132,70-47-3,N[C@@H](CC(N)=O)C(O)=O,DCXYFEDJOCDNAF-REOHCLBHSA-N,C00152,Asparagine and derivatives,Organic acids and derivatives,-4.217292598945277,4.466953935338027e-5,1.2930656128610078e-4,DE,downregulated
+HMDB00169,HMDB0000169,D-Mannose,C6H12O6,180.063388116,3458-28-4,OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,WQZGKKKJIJFFOK-PQMKYFCFSA-N,C00936,Hexoses,Organic oxygen compounds,12.013856164777602,3.703117278371944e-23,6.7890483436818965e-22,DE,upregulated
+HMDB00172,HMDB0000172,L-Isoleucine,C6H13NO2,131.094628665,73-32-5,CC[C@H](C)[C@H](N)C(O)=O,AGPKZVBTJJNPAG-WHFBIAKZSA-N,C00407,Isoleucine and derivatives,Organic acids and derivatives,-4.375645290202868,2.381780631139991e-5,7.277663039594417e-5,DE,downregulated
+HMDB00177,HMDB0000177,L-Histidine,C6H9N3O2,155.069476547,71-00-1,N[C@@H](CC1=CN=CN1)C(O)=O,HNDVDQJCIGZPNO-YFKPBYRVSA-N,C00135,Histidine and derivatives,Organic acids and derivatives,-1.672818243218865,0.09776048323640472,0.14149543626321737,Not DE,Not DE
+HMDB00182,HMDB0000182,L-Lysine,C6H14N2O2,146.105527702,56-87-1,NCCCC[C@H](N)C(O)=O,KDXKERNSBIXSRK-YFKPBYRVSA-N,C00047,L-alpha-amino acids,Organic acids and derivatives,2.4158903454246587,0.01701453494620634,0.033421407930048164,DE,upregulated
+HMDB00187,HMDB0000187,L-Serine,C3H7NO3,105.042593095,56-45-1,N[C@@H](CO)C(O)=O,MTCFGRXMJLQNBG-REOHCLBHSA-N,C00065,Serine and derivatives,Organic acids and derivatives,-3.653845046778305,3.687427079974456e-4,0.0010140424469929753,DE,downregulated
+HMDB00190,HMDB0000190,L-Lactic acid,C3H6O3,90.031694058,79-33-4,C[C@H](O)C(O)=O,JVTAAEKCZFNVCJ-REOHCLBHSA-N,C00186,Alpha hydroxy acids and derivatives,Organic acids and derivatives,2.387413469141522,0.018332515368561172,0.03476856363002981,DE,upregulated
+HMDB00191,HMDB0000191,L-Aspartic acid,C4H7NO4,133.037507717,56-84-8,N[C@@H](CC(O)=O)C(O)=O,CKLJMWTZIZZHCS-REOHCLBHSA-N,C00049,Aspartic acid and derivatives,Organic acids and derivatives,-1.4449779235536158,0.1518616078909985,0.20880971085012295,Not DE,Not DE
+HMDB00201,HMDB0000201,L-Acetylcarnitine,C9H18NO4,204.123583069,3040-38-8,CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C,RDHQFKQIGNGIED-MRVPVSSYSA-O,NA,Acyl carnitines,Lipids and lipid-like molecules,6.51907159667697,1.2540213806008174e-9,5.7475979944204125e-9,DE,upregulated
+HMDB00208,HMDB0000208,Oxoglutaric acid,C5H6O5,146.021523302,328-50-7,OC(=O)CCC(=O)C(O)=O,KPGXRSRHYNQIFN-UHFFFAOYSA-N,C00026,Gamma-keto acids and derivatives,Organic acids and derivatives,0.09051743804778409,0.9280082442013818,0.945193582056963,Not DE,Not DE
+HMDB00214,HMDB0000214,Ornithine,C5H12N2O2,132.089877638,3184-13-2,NCCC[C@H](N)C(O)=O,AHLPHDHHMVZTML-BYPYZUCNSA-N,C00077,L-alpha-amino acids,Organic acids and derivatives,-4.566606558232978,1.533065157946709e-5,4.959916687474647e-5,DE,downregulated
+HMDB00243,HMDB0000243,Pyruvic acid,C3H4O3,88.016043994,127-17-3,CC(=O)C(O)=O,LCTONWCANYUPML-UHFFFAOYSA-N,C00022,Alpha-keto acids and derivatives,Organic acids and derivatives,2.1546648363698324,0.03293672915527329,0.058436132372259066,Not DE,Not DE
+HMDB00254,HMDB0000254,Succinic acid,C4H6O4,118.02660868,110-15-6,OC(=O)CCC(O)=O,KDYFGRWQOYBRFD-UHFFFAOYSA-N,C00042,Dicarboxylic acids and derivatives,Organic acids and derivatives,1.0331708202580234,0.30423226854174223,0.40311716879212195,Not DE,Not DE
+HMDB00271,HMDB0000271,Sarcosine,C3H7NO2,89.047678473,107-97-1,CNCC(O)=O,FSYKKLYZXJSNPZ-UHFFFAOYSA-N,C00213,Alpha amino acids,Organic acids and derivatives,-1.744663861972197,0.08438285791832985,0.12543397798670652,Not DE,Not DE
+HMDB00294,HMDB0000294,Urea,CH4N2O,60.03236276,57-13-6,NC(N)=O,XSQUKJJJFZCRTK-UHFFFAOYSA-N,C00086,Ureas,Organic acids and derivatives,-0.5013403827789259,0.6173291142205675,0.7073562767110668,Not DE,Not DE
+HMDB00407,HMDB0000407,2-Hydroxy-3-methylbutyric acid,C5H10O3,118.062994186,4026-18-0,CC(C)C(O)C(O)=O,NGEWQZIDQIYUNV-UHFFFAOYSA-N,NA,Hydroxy fatty acids,Lipids and lipid-like molecules,2.577435144488978,0.011561165195710427,0.023550521694965687,DE,upregulated
+HMDB00452,HMDB0000452,L-alpha-Aminobutyric acid,C4H9NO2,103.063328537,1492-24-6,CC[C@H](N)C(O)=O,QWCKQJZIFLGMSD-VKHMYHEASA-N,C02356,L-alpha-amino acids,Organic acids and derivatives,0.7514431293244088,0.45441396698826997,0.5812271670780198,Not DE,Not DE
+HMDB00491,HMDB0000491,3-Methyl-2-oxovaleric acid,C6H10O3,130.062994186,24809-08-3,CC[C@H](C)C(=O)C(O)=O,JVQYSWDUAOAHFM-BYPYZUCNSA-N,C00671,Short-chain keto acids and derivatives,Organic acids and derivatives,-0.032748296252812975,0.9739462535246064,0.9739462535246064,Not DE,Not DE
+HMDB00517,HMDB0000517,L-Arginine,C6H14N4O2,174.111675712,74-79-3,N[C@@H](CCCNC(N)=N)C(O)=O,ODKSFYDXXFIFQN-BYPYZUCNSA-N,C00062,L-alpha-amino acids,Organic acids and derivatives,-2.025845192648127,0.04584454861809336,0.0760376842783783,Not DE,Not DE
+HMDB00562,HMDB0000562,Creatinine,C4H7N3O,113.058911861,60-27-5,CN1CC(=O)NC1=N,DDRJAANPRJIHGJ-UHFFFAOYSA-N,C00791,Alpha amino acids and derivatives,Organic acids and derivatives,-1.9721880079084353,0.05060205112152234,0.07951750890524939,Not DE,Not DE
+HMDB00641,HMDB0000641,L-Glutamine,C5H10N2O3,146.069142196,56-85-9,N[C@@H](CCC(N)=O)C(O)=O,ZDXPYRJPNDTMRX-VKHMYHEASA-N,C00064,L-alpha-amino acids,Organic acids and derivatives,-9.112710917327597,8.773517718981707e-16,6.8934782077713414e-15,DE,downregulated
+HMDB00687,HMDB0000687,L-Leucine,C6H13NO2,131.094628665,61-90-5,CC(C)C[C@H](N)C(O)=O,ROHFNLRQFUQHCH-YFKPBYRVSA-N,C00123,Leucine and derivatives,Organic acids and derivatives,2.727463015506684,0.007218260329707723,0.015269396851304799,DE,upregulated
+HMDB00691,HMDB0000691,Malonic acid,C3H4O4,104.010958616,141-82-2,OC(=O)CC(O)=O,OFOBLEOULBTSOW-UHFFFAOYSA-N,C04025,Dicarboxylic acids and derivatives,Organic acids and derivatives,-2.911990845762668,0.004194143981291137,0.009227116758840501,DE,downregulated
+HMDB00695,HMDB0000695,Ketoleucine,C6H10O3,130.062994186,816-66-0,CC(C)CC(=O)C(O)=O,BKAJNAXTPSGJCU-UHFFFAOYSA-N,C00233,Short-chain keto acids and derivatives,Organic acids and derivatives,2.0484263288538123,0.04336750970120108,0.07453790729893936,Not DE,Not DE
+HMDB00696,HMDB0000696,L-Methionine,C5H11NO2S,149.051049291,63-68-3,CSCC[C@H](N)C(O)=O,FFEARJCKVFRZRR-BYPYZUCNSA-N,C00073,Methionine and derivatives,Organic acids and derivatives,-3.1109564423964633,0.0022695975174780304,0.005673993793695076,DE,downregulated
+HMDB00754,HMDB0000754,3-Hydroxyisovaleric acid,C5H10O3,118.062994186,625-08-1,CC(C)(O)CC(O)=O,AXFYFNCPONWUHW-UHFFFAOYSA-N,NA,Hydroxy fatty acids,Lipids and lipid-like molecules,-1.7641033048206598,0.08032454170172428,0.12271804982207875,Not DE,Not DE
+HMDB00863,HMDB0000863,Isopropyl alcohol,C3H8O,60.057514878,67-63-0,CC(C)O,KFZMGEQAYNKOFK-UHFFFAOYSA-N,C01845,Secondary alcohols,Organic oxygen compounds,4.500980067687892,1.4320797832654819e-5,4.9227742549750944e-5,DE,upregulated
+HMDB00883,HMDB0000883,L-Valine,C5H11NO2,117.078978601,72-18-4,CC(C)[C@H](N)C(O)=O,KZSNJWFQEVHDMF-BYPYZUCNSA-N,C00183,Valine and derivatives,Organic acids and derivatives,-1.498242037670007,0.13637099851065415,0.1923180748227174,Not DE,Not DE
+HMDB01659,HMDB0001659,Acetone,C3H6O,58.041864814,67-64-1,CC(C)=O,CSCPPACGZOOCGX-UHFFFAOYSA-N,C00207,Ketones,Organic oxygen compounds,2.00433802951822,0.04700511391754295,0.0760376842783783,Not DE,Not DE
+HMDB01873,HMDB0001873,Isobutyric acid,C4H8O2,88.0524295,79-31-2,CC(C)C(O)=O,KQNPFQTWMSNSAP-UHFFFAOYSA-N,C02632,Carboxylic acids,Organic acids and derivatives,-11.765518500828342,1.5995829647782967e-22,2.199426576570158e-21,DE,downregulated
+HMDB01875,HMDB0001875,Methanol,CH4O,32.02621475,67-56-1,CO,OKKJLVBELUTLKV-UHFFFAOYSA-N,C00132,Primary alcohols,Organic oxygen compounds,-0.1007081735732176,0.9199293545872212,0.945193582056963,Not DE,Not DE
+HMDB01881,HMDB0001881,Propylene glycol,C3H8O2,76.0524295,4254-14-2,C[C@@H](O)CO,DNIAPMSPPWPWGF-GSVOUGTGSA-N,C02912,"1,2-diols",Organic oxygen compounds,0.2717043615040454,0.7862644126213084,0.8648908538834393,Not DE,Not DE