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Metabolite Statistics

DescriptionCount
Total Number of Metabolites114,100
Total Number of Detected and Quantified Metabolites18,589
Total Number of Detected but Not Quantified Metabolites4,169
Total Number of Expected Metabolites81,300
Total Number of Predicted Metabolites9,952
Total Number of Endogenous Metabolites92,347
Total Number of Food Metabolites32,430
Total Number of Microbial Metabolites172
Total Number of Drug Metabolites2,412
Total Number of Plant Metabolites143
Total Number of Toxin/Pollutant Metabolites163
Total Number of Cosmetic Metabolites17
Total Number of Non-redundant Metabolites with Spectra161,467
Total Number of Metabolites Having Associated Proteins (Enzymes and Transporters)23,463
Total Number of Metabolite in the Human Metabolome Library (HML)867
Total Number of Metabolites with Synthesis Records1,614

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 Blood18,659
Total Number of Compounds Detected in Breast Milk121
Total Number of Compounds Detected in Cellular Cytoplasm49
Total Number of Compounds Detected in Cerebrospinal Fluid (CSF)450
Total Number of Compounds Detected in Feces6,808
Total Number of Compounds Detected in Prostate Tissue12
Total Number of Compounds Detected in Saliva1,231
Total Number of Compounds Detected in Sweat91
Total Number of Compounds Detected in Urine2,436

Concentration Statistics

DescriptionCount
Total Number of Compounds Detected and Quantified for Normal Individuals3,288
Total Number of Compounds Detected and Quantified for Abnormal Conditions1,779
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 Blood18,052
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 Saliva732
Total Number of Compounds Detected and Quantified in Sweat41
Total Number of Compounds Detected and Quantified in Urine1,963

Disease Statistics

DescriptionCount
Total Number of Different Diseases652
Total Number of Metabolites Associated with Diseases22,604
Total Number of Metabolite Concentrations for Diseases31,787

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 Spectra988
Total Number of CI-B GC-MS Spectra498
Total Number of EI-B GC-MS Spectra5,383
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 Spectra1,693
Total Number of GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) GC-MS Spectra609
Total Number of GC-MS GC-MS Spectra46,876
Total Number of MS/MS Spectra1,546
Total Number of Predicted High Energy MS/MS Spectra170,816
Total Number of Predicted Low Energy MS/MS Spectra170,919
Total Number of Predicted Med Energy MS/MS Spectra170,816
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 High Energy CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) MS/MS Spectra1
Total Number of Low Energy CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) MS/MS Spectra2
Total Number of Mid Energy CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) MS/MS Spectra2
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 Spectra98
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 Spectra54
Total Number of EI-B (HITACHI M-80A) MS/MS Spectra2
Total Number of EI-B (HITACHI M-80B) MS/MS Spectra64
Total Number of EI-B (HITACHI RMU-6D) MS/MS Spectra1
Total Number of EI-B (HITACHI RMU-6E) MS/MS Spectra7
Total Number of EI-B (HITACHI RMU-6L) MS/MS Spectra11
Total Number of EI-B (HITACHI RMU-6M) MS/MS Spectra47
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 Spectra9
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 Spectra207
Total Number of LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) MS/MS Spectra123
Total Number of LC-ESI-ITFT MS/MS Spectra3,248
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 Spectra685
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 Spectra2,985
Total Number of LC-ESI-QQ (API3000, Applied Biosystems) MS/MS Spectra312
Total Number of LC-ESI-QQ (UPLC Waters, Quattro Ultima Pt Micromass) MS/MS Spectra1
Total Number of LC-ESI-qTof MS/MS Spectra3,162
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 Spectra66
Total Number of LC-ESI-TOF MS/MS Spectra294
Total Number of Linear Ion Trap MS/MS Spectra1,214
Total Number of MALDI-TOF (Voyager DE-PRO, Applied Biosystems) MS/MS Spectra7
Total Number of High Energy Quattro_QQQ MS/MS Spectra792
Total Number of Low Energy Quattro_QQQ MS/MS Spectra811
Total Number of Med Energy Quattro_QQQ MS/MS Spectra802
Total Number of 13C NMR Spectra999
Total Number of 1H NMR Spectra1,802
Total Number of [1H,13C] 2D NMR Spectra892
Total Number of [1H,1H] 2D NMR Spectra163

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 References72,611
DescriptionCount
ChemSpider links15,754
PubChem Compound links17,471
KEGG Compound links7,264
KEGG Pathways links306
ChEBI Compound links6,293
Wikipedia links5,865