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Metabolite Statistics

DescriptionCount
Total Number of Metabolites114,100
Total Number of Detected and Quantified Metabolites18,598
Total Number of Detected but Not Quantified Metabolites4,143
Total Number of Expected Metabolites81,406
Total Number of Predicted Metabolites9,954
Total Number of Endogenous Metabolites92,373
Total Number of Food Metabolites32,443
Total Number of Microbial Metabolites172
Total Number of Drug Metabolites2,417
Total Number of Plant Metabolites143
Total Number of Toxin/Pollutant Metabolites163
Total Number of Cosmetic Metabolites17
Total Number of Non-redundant Metabolites with Spectra156,190
Total Number of Metabolites Having Associated Proteins (Enzymes and Transporters)23,477
Total Number of Metabolite in the Human Metabolome Library (HML)867
Total Number of Metabolites with Synthesis Records1,620

Biospecimen Statistics

DescriptionCount
Total Number of Different Biospecimens17
Total Number of Compounds Detected in Amniotic Fluid18
Total Number of Compounds Detected in Bile Fluid19
Total Number of Compounds Detected in Blood18,662
Total Number of Compounds Detected in Breast Milk120
Total Number of Compounds Detected in Cellular Cytoplasm49
Total Number of Compounds Detected in Cerebrospinal Fluid (CSF)450
Total Number of Compounds Detected in Feces6,737
Total Number of Compounds Detected in Prostate Tissue12
Total Number of Compounds Detected in Saliva1,233
Total Number of Compounds Detected in Sweat91
Total Number of Compounds Detected in Urine2,404

Concentration Statistics

DescriptionCount
Total Number of Compounds Detected and Quantified for Normal Individuals3,296
Total Number of Compounds Detected and Quantified for Abnormal Conditions1,781
Total Number of Compounds Detected and Quantified in Amniotic Fluid18
Total Number of Compounds Detected and Quantified in Bile Fluid18
Total Number of Compounds Detected and Quantified in Blood18,056
Total Number of Compounds Detected and Quantified in Breast Milk95
Total Number of Compounds Detected and Quantified in Cellular Cytoplasm49
Total Number of Compounds Detected and Quantified in Cerebrospinal Fluid (CSF)448
Total Number of Compounds Detected and Quantified in Feces1,008
Total Number of Compounds Detected and Quantified in Prostate Tissue12
Total Number of Compounds Detected and Quantified in Saliva733
Total Number of Compounds Detected and Quantified in Sweat41
Total Number of Compounds Detected and Quantified in Urine1,968

Disease Statistics

DescriptionCount
Total Number of Different Diseases652
Total Number of Metabolites Associated with Diseases22,611
Total Number of Metabolite Concentrations for Diseases31,794

Spectra Statistics

DescriptionCount
Total Spectra351,811
Total Compounds with Spectra135,138
Total NMR Spectra3,897
Total Compounds with NMR Spectra2,391
Total NMR 1D Spectra2,862
Total Compounds with NMR 1D Spectra1,513
Total NMR 2D Spectra1,035
Total Compounds with NMR 2D Spectra878
Total Experimental LC-MS/MS Spectra22,247
Total Compounds with Experimental LC-MS/MS Spectra2,265
Total Predicted LC-MS/MS Spectra279,972
Total Compounds with Predicted LC-MS/MS Spectra98,601
Total Experimental GC-MS Spectra7,418
Total Compounds with Experimental GC-MS Spectra2,544
Total Predicted GC-MS Spectra38,277
Total Compounds with Predicted GC-MS Spectra26,880

Instrument Spectra Statistics

DescriptionCount
Total Number of EI/MS Spectra981
Total Number of CI-B GC-MS Spectra498
Total Number of EI-B GC-MS Spectra5,365
Total Number of GC-EI-Q GC-MS Spectra22
Total Number of GC-EI-QQ GC-MS Spectra19
Total Number of GC-EI-TOF GC-MS Spectra1,696
Total Number of GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) GC-MS Spectra615
Total Number of GC-MS GC-MS Spectra47,012
Total Number of MS/MS Spectra1,550
Total Number of Predicted High Energy MS/MS Spectra144,487
Total Number of Predicted Low Energy MS/MS Spectra144,590
Total Number of Predicted Med Energy MS/MS Spectra144,487
Total Number of APCI-ITFT MS/MS Spectra329
Total Number of CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) MS/MS Spectra20
Total Number of CI-B (FINNIGAN-MAT 4500) MS/MS Spectra2
Total Number of CI-B (HITACHI M-60) MS/MS Spectra3
Total Number of CI-B (HITACHI M-80) MS/MS Spectra8
Total Number of CI-B (JEOL JMS-D-300) MS/MS Spectra1
Total Number of CI-B (Unknown) MS/MS Spectra5
Total Number of DI-ESI-Hybrid FT MS/MS Spectra6
Total Number of DI-ESI-Ion Trap MS/MS Spectra4
Total Number of DI-ESI-Q-Exactive Plus MS/MS Spectra2
Total Number of DI-ESI-qTof MS/MS Spectra97
Total Number of EI-B (HITACHI M-52) MS/MS Spectra11
Total Number of EI-B (HITACHI M-60) MS/MS Spectra10
Total Number of EI-B (HITACHI M-68) MS/MS Spectra7
Total Number of EI-B (HITACHI M-80) MS/MS Spectra52
Total Number of EI-B (HITACHI M-80A) MS/MS Spectra2
Total Number of EI-B (HITACHI M-80B) MS/MS Spectra62
Total Number of EI-B (HITACHI RMU-6D) MS/MS Spectra1
Total Number of EI-B (HITACHI RMU-6E) MS/MS Spectra6
Total Number of EI-B (HITACHI RMU-6L) MS/MS Spectra10
Total Number of EI-B (HITACHI RMU-6M) MS/MS Spectra46
Total Number of EI-B (HITACHI RMU-7) MS/MS Spectra2
Total Number of EI-B (HITACHI RMU-7L) MS/MS Spectra1
Total Number of EI-B (HITACHI RMU-7M) MS/MS Spectra43
Total Number of EI-B (HP 5970) MS/MS Spectra5
Total Number of EI-B (JEOL JMS-01-SG-2) MS/MS Spectra8
Total Number of EI-B (JEOL JMS-06-H) MS/MS Spectra1
Total Number of EI-B (JEOL JMS-AX-505-H) MS/MS Spectra5
Total Number of EI-B (JEOL JMS-D-300) MS/MS Spectra2
Total Number of EI-B (JEOL JMS-D-3000) MS/MS Spectra15
Total Number of EI-B (JEOL JMS-DX-300) MS/MS Spectra2
Total Number of EI-B (JEOL JMS-HX-100) MS/MS Spectra1
Total Number of EI-B (MX-1303) MS/MS Spectra4
Total Number of EI-B (SHIMADZU LKB-9000B) MS/MS Spectra4
Total Number of EI-B (SHIMADZU QP-1000) MS/MS Spectra6
Total Number of EI-B (Unknown) MS/MS Spectra26
Total Number of EI-B (VARIAN MAT-44) MS/MS Spectra9
Total Number of EI-EBEB (JMS-HX/HX 110A, JEOL) MS/MS Spectra4
Total Number of ESI-ITFT MS/MS Spectra242
Total Number of ESI-QTOF MS/MS Spectra1
Total Number of ESI-TOF MS/MS Spectra8
Total Number of FAB-EBEB (JMS-HX/HX 110A, JEOL) MS/MS Spectra4
Total Number of FD-B (Unknown) MS/MS Spectra1
Total Number of LC-APPI-QQ MS/MS Spectra26
Total Number of LC-APPI-QQ (API2000) MS/MS Spectra13
Total Number of LC-ESI-Hybrid FT MS/MS Spectra2
Total Number of LC-ESI-Ion Trap MS/MS Spectra2
Total Number of LC-ESI-IT MS/MS Spectra204
Total Number of LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) MS/MS Spectra123
Total Number of LC-ESI-ITFT MS/MS Spectra3,235
Total Number of LC-ESI-ITFT (LTQ Orbitrap XL Thermo Scientific) MS/MS Spectra1
Total Number of LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) MS/MS Spectra670
Total Number of LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientific ) MS/MS Spectra3
Total Number of LC-ESI-ITTOF MS/MS Spectra13
Total Number of LC-ESI-ITTOF (LCMS-IT-TOF) MS/MS Spectra19
Total Number of LC-ESI-ITTOF (Shimadzu LC20A-IT-TOFMS) MS/MS Spectra2
Total Number of LC-ESI-QFT MS/MS Spectra2,174
Total Number of LC-ESI-QIT MS/MS Spectra117
Total Number of LC-ESI-QIT (4000Q TRAP, Applied Biosystems) MS/MS Spectra2
Total Number of LC-ESI-QQ MS/MS Spectra2,960
Total Number of LC-ESI-QQ (API3000, Applied Biosystems) MS/MS Spectra310
Total Number of LC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass) MS/MS Spectra1
Total Number of LC-ESI-QTOF MS/MS Spectra3,160
Total Number of LC-ESI-QTOF (ACQUITY UPLC System, Waters) MS/MS Spectra2
Total Number of LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) MS/MS Spectra65
Total Number of LC-ESI-TOF MS/MS Spectra287
Total Number of Linear Ion Trap MS/MS Spectra1,218
Total Number of MALDI-TOF (Voyager DE-PRO, Applied Biosystems) MS/MS Spectra7
Total Number of High Energy Quattro_QQQ MS/MS Spectra779
Total Number of Low Energy Quattro_QQQ MS/MS Spectra798
Total Number of Med Energy Quattro_QQQ MS/MS Spectra789
Total Number of 13C NMR Spectra992
Total Number of 1H NMR Spectra1,776
Total Number of [1H,13C] 2D NMR Spectra870
Total Number of [1H,1H] 2D NMR Spectra158

Protein Statistics

DescriptionCount
Total Number of Unique Enzymes2,126
Total Number of Unique Transporters0
Total Number of Unique Proteins5,779
Total Number of Proteins with PDB Accessions1,604

Reference Statistics

DescriptionCount
Total Number of References72,458
DescriptionCount
ChemSpider links15,792
PubChem Compound links17,543
KEGG Compound links7,289
KEGG Pathways links306
ChEBI Compound links6,364
Wikipedia links5,882