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Volumn 17, Issue 2, 2016, Pages 309-321

Current status and prospects of computational resources for natural product dereplication: A review

Author keywords

Compound identification; Dereplication; Natural products; NMR

Indexed keywords

BIOLOGICAL PRODUCT; MOLECULAR LIBRARY;

EID: 84963744331     PISSN: 14675463     EISSN: 14774054     Source Type: Journal    
DOI: 10.1093/bib/bbv042     Document Type: Article
Times cited : (41)

References (160)
  • 1
    • 67650436176 scopus 로고    scopus 로고
    • Drug discovery and natural products: end of an era or an endless frontier?
    • Li JW, Vederas JC. Drug discovery and natural products: end of an era or an endless frontier? Science 2009;325:161-5.
    • (2009) Science , vol.325 , pp. 161-165
    • Li, J.W.1    Vederas, J.C.2
  • 2
    • 70149117263 scopus 로고    scopus 로고
    • Natural products as a foundation for drug discovery
    • Chapter 9, Unit 9.11
    • Beutler JA. Natural products as a foundation for drug discovery. Curr Protoc Pharmacol 2009;Chapter 9:Unit 9.11.
    • (2009) Curr Protoc Pharmacol
    • Beutler, J.A.1
  • 3
    • 14944383798 scopus 로고    scopus 로고
    • The evolving role of natural products in drug discovery
    • Koehn FE, Carter GT. The evolving role of natural products in drug discovery. Nat Rev Drug Discov 2005;4:206-20.
    • (2005) Nat Rev Drug Discov , vol.4 , pp. 206-220
    • Koehn, F.E.1    Carter, G.T.2
  • 4
    • 84858308226 scopus 로고    scopus 로고
    • Natural products as sources of new drugs over the 30 years from 1981 to 2010
    • Newman DJ, Cragg GM. Natural products as sources of new drugs over the 30 years from 1981 to 2010. J Nat Prod 2012;75: 311-35.
    • (2012) J Nat Prod , vol.75 , pp. 311-335
    • Newman, D.J.1    Cragg, G.M.2
  • 5
    • 14544294545 scopus 로고    scopus 로고
    • Bioactive microbial metabolites
    • Berdy J. Bioactive microbial metabolites. J Antibiot 2005;58: 1-26.
    • (2005) J Antibiot , vol.58 , pp. 1-26
    • Berdy, J.1
  • 6
    • 78650459806 scopus 로고    scopus 로고
    • Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles
    • Clemons PA, Bodycombe NE, Carrinski HA, et al. Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles. Proc Natl Acad Sci USA 2010;107:18787-92.
    • (2010) Proc Natl Acad Sci USA , vol.107 , pp. 18787-18792
    • Clemons, P.A.1    Bodycombe, N.E.2    Carrinski, H.A.3
  • 7
    • 84871599677 scopus 로고    scopus 로고
    • Natural-product-derived fragments for fragment-based ligand discovery
    • Over B, Wetzel S, Grutter C, et al. Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem 2013;5:21-8.
    • (2013) Nat Chem , vol.5 , pp. 21-28
    • Over, B.1    Wetzel, S.2    Grutter, C.3
  • 9
    • 84926442408 scopus 로고    scopus 로고
    • 22 is there an ideal database for natural products research?
    • John Wiley & Sons, Inc., Hoboken, NJ
    • Blunt JW, Munro MHG. 22 is there an ideal database for natural products research? In: Natural Products: Discourse, Diversity, and Design. John Wiley & Sons, Inc., Hoboken, NJ 2014:413.
    • (2014) Natural Products: Discourse, Diversity, and Design , pp. 413
    • Blunt, J.W.1    Munro, M.H.G.2
  • 10
    • 78649951807 scopus 로고    scopus 로고
    • Advances in techniques for profiling crude extracts and for the rapid identificationof natural products: Dereplication, quality control and metabolomics
    • Wolfender J-L, Marti G, Ferreira Queiroz E. Advances in techniques for profiling crude extracts and for the rapid identificationof natural products: Dereplication, quality control and metabolomics. Curr Org Chem 2010;14:1808-32.
    • (2010) Curr Org Chem , vol.14 , pp. 1808-1832
    • Wolfender, J.-L.1    Marti, G.2    Ferreira Queiroz, E.3
  • 11
    • 54149092551 scopus 로고    scopus 로고
    • Evolving trends in the dereplication of natural product extracts: new methodology for rapid, small-scale investigation of natural product extracts
    • Lang G, Mayhudin NA, Mitova MI, et al. Evolving trends in the dereplication of natural product extracts: new methodology for rapid, small-scale investigation of natural product extracts. J Nat Prod 2008;71:1595-9.
    • (2008) J Nat Prod , vol.71 , pp. 1595-1599
    • Lang, G.1    Mayhudin, N.A.2    Mitova, M.I.3
  • 12
    • 84856406381 scopus 로고    scopus 로고
    • Lessons from the past and charting the future of marine natural products drug discovery and chemical biology
    • Gerwick WH, Moore BS. Lessons from the past and charting the future of marine natural products drug discovery and chemical biology. Chem Biol 2012;19:85-98.
    • (2012) Chem Biol , vol.19 , pp. 85-98
    • Gerwick, W.H.1    Moore, B.S.2
  • 13
    • 0020701651 scopus 로고
    • Stem cell studies of human malignant brain tumor. Part 1: development of the stem cell assay and its potential
    • Rosenblum ML, Gerosa MA, Wilson CB, et al. Stem cell studies of human malignant brain tumors. Part 1: development of the stem cell assay and its potential. J Neurosurg 1983;58: 170-6.
    • (1983) J Neurosurg , vol.58 , pp. 170-176
    • Rosenblum, M.L.1    Gerosa, M.A.2    Wilson, C.B.3
  • 14
    • 78349304410 scopus 로고    scopus 로고
    • Microscale methodology for structure elucidation of natural products
    • Molinski TF. Microscale methodology for structure elucidation of natural products. Curr Opin Biotechnol 2010;21:819-26.
    • (2010) Curr Opin Biotechnol , vol.21 , pp. 819-826
    • Molinski, T.F.1
  • 15
    • 84883630224 scopus 로고    scopus 로고
    • Recent advances and new strategies in the NMR-based identification of natural products
    • Halabalaki M, Vougogiannopoulou K, Mikros E, et al. Recent advances and new strategies in the NMR-based identification of natural products. Curr Opin Biotechnol 2014; 25:1-7.
    • (2014) Curr Opin Biotechnol , vol.25 , pp. 1-7
    • Halabalaki, M.1    Vougogiannopoulou, K.2    Mikros, E.3
  • 16
    • 84910079728 scopus 로고    scopus 로고
    • Using pure shift HSQC to characterize microgram samples of drug metabolites
    • Liu Y, Green MD, Marques R, et al. Using pure shift HSQC to characterize microgram samples of drug metabolites. Tetrahedron Lett 2014;55:5450-3.
    • (2014) Tetrahedron Lett , vol.55 , pp. 5450-5453
    • Liu, Y.1    Green, M.D.2    Marques, R.3
  • 17
    • 84862999012 scopus 로고    scopus 로고
    • Mass spectral molecular networking of living microbial colonies
    • Watrous J, Roach P, Alexandrov T, et al. Mass spectral molecular networking of living microbial colonies. Proc Natl Acad Sci USA 2012;109:E1743-52.
    • (2012) Proc Natl Acad Sci USA , vol.109 , pp. E1743-E1752
    • Watrous, J.1    Roach, P.2    Alexandrov, T.3
  • 18
    • 84885071517 scopus 로고    scopus 로고
    • Molecular networking as a dereplication strategy
    • Yang JY, Sanchez LM, Rath CM, et al. Molecular networking as a dereplication strategy. J Nat Prod 2013;76:1686-99.
    • (2013) J Nat Prod , vol.76 , pp. 1686-1699
    • Yang, J.Y.1    Sanchez, L.M.2    Rath, C.M.3
  • 19
    • 84930668574 scopus 로고    scopus 로고
    • Identification and structure elucidation by NMR spectroscopy
    • Elyashberg ME. Identification and structure elucidation by NMR spectroscopy. TrAC Trends Anal Chem 2015;69:88-97.
    • (2015) TrAC Trends Anal Chem , vol.69 , pp. 88-97
    • Elyashberg, M.E.1
  • 20
    • 84861582277 scopus 로고    scopus 로고
    • NMR in metabolomics and natural products research: two sides of the same coin
    • Robinette SL, Bruüschweiler R, Schroeder FC, et al. NMR in metabolomics and natural products research: two sides of the same coin. Acc Chem Res 2011;45:288-97.
    • (2011) Acc Chem Res , vol.45 , pp. 288-297
    • Robinette, S.L.1    Bruüschweiler, R.2    Schroeder, F.C.3
  • 21
    • 84876148784 scopus 로고    scopus 로고
    • HMDB 3.0-The Human Metabolome Database in 2013
    • Wishart DS, Jewison T, Guo AC, et al. HMDB 3.0-The Human Metabolome Database in 2013. Nucleic Acids Res 2013;41: D801-7.
    • (2013) Nucleic Acids Res , vol.41 , pp. D801-D807
    • Wishart, D.S.1    Jewison, T.2    Guo, A.C.3
  • 22
    • 0038713451 scopus 로고    scopus 로고
    • Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system
    • Blinov KA, Carlson D, Elyashberg ME, et al. Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system. Magn Reson Chem 2003;41:359-72.
    • (2003) Magn Reson Chem , vol.41 , pp. 359-372
    • Blinov, K.A.1    Carlson, D.2    Elyashberg, M.E.3
  • 23
    • 84874999469 scopus 로고    scopus 로고
    • Using NMR to identify and characterize natural products
    • Breton RC, Reynolds WF. Using NMR to identify and characterize natural products. Nat Prod Rep 2013;30:501-24.
    • (2013) Nat Prod Rep , vol.30 , pp. 501-524
    • Breton, R.C.1    Reynolds, W.F.2
  • 24
    • 84867336104 scopus 로고    scopus 로고
    • NMR and pattern recognition methods in metabolomics: from data acquisition to biomarker discovery: a review
    • Smolinska A, Blanchet L, Buydens LM, et al. NMR and pattern recognition methods in metabolomics: from data acquisition to biomarker discovery: a review. Anal Chim Acta 2012; 750:82-97.
    • (2012) Anal Chim Acta , vol.750 , pp. 82-97
    • Smolinska, A.1    Blanchet, L.2    Buydens, L.M.3
  • 25
    • 61849148824 scopus 로고    scopus 로고
    • Natural products and drug discovery
    • Ji HF, Li XJ, Zhang HY. Natural products and drug discovery. EMBO Rep 2009;10:194-200.
    • (2009) EMBO Rep , vol.10 , pp. 194-200
    • Ji, H.F.1    Li, X.J.2    Zhang, H.Y.3
  • 26
    • 78649254350 scopus 로고    scopus 로고
    • Grand challenge commentary: accessing new chemical space for'undruggable'targets
    • Dandapani S, Marcaurelle LA. Grand challenge commentary: accessing new chemical space for'undruggable'targets. Nat Chem Biol 2010;6:861-3.
    • (2010) Nat Chem Biol , vol.6 , pp. 861-863
    • Dandapani, S.1    Marcaurelle, L.A.2
  • 27
    • 77953604806 scopus 로고    scopus 로고
    • DISCO: distance and spectrum correlation optimization alignment for two-dimensional gas chromatography time-of-flight mass spectrometry-based metabolomics
    • Wang B, Fang A, Heim J, et al. DISCO: distance and spectrum correlation optimization alignment for two-dimensional gas chromatography time-of-flight mass spectrometry-based metabolomics. Anal Chem 2010;82:5069-81.
    • (2010) Anal Chem , vol.82 , pp. 5069-5081
    • Wang, B.1    Fang, A.2    Heim, J.3
  • 28
    • 41049096359 scopus 로고    scopus 로고
    • Quantitative metabolomics using NMR
    • Wishart DS. Quantitative metabolomics using NMR. TrAC Trends Anal Chem 2008;27:228-37.
    • (2008) TrAC Trends Anal Chem , vol.27 , pp. 228-237
    • Wishart, D.S.1
  • 29
    • 39149126712 scopus 로고    scopus 로고
    • Metabolic profiling, metabolomic and metabonomic procedures for NMR spectroscopy of urine, plasma, serum and tissue extracts
    • Beckonert O, Keun HC, Ebbels TMD, et al. Metabolic profiling, metabolomic and metabonomic procedures for NMR spectroscopy of urine, plasma, serum and tissue extracts. Nat Protocols 2007;2:2692-703.
    • (2007) Nat Protocols , vol.2 , pp. 2692-2703
    • Beckonert, O.1    Keun, H.C.2    Ebbels, T.M.D.3
  • 30
    • 33744931656 scopus 로고    scopus 로고
    • Natural products: sources and databases
    • Füllbeck M, Michalsky E, Dunkel M, et al. Natural products: sources and databases. Nat Prod Rep 2006;23:347-56.
    • (2006) Nat Prod Rep , vol.23 , pp. 347-356
    • Füllbeck, M.1    Michalsky, E.2    Dunkel, M.3
  • 31
    • 84939537788 scopus 로고    scopus 로고
    • The role of databases in marine natural products research
    • Springer
    • Blunt J, Munro M, Upjohn M. The role of databases in marine natural products research. In: Handbook of Marine Natural Products. Springer, 2012, 389-421.
    • (2012) Handbook of Marine Natural Products , pp. 389-421
    • Blunt, J.1    Munro, M.2    Upjohn, M.3
  • 32
    • 84907898826 scopus 로고    scopus 로고
    • Chemo-and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review
    • Lagunin AA, Goel RK, Gawande DY, et al. Chemo-and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review. Nat Prod Rep 2014;31:1585-611.
    • (2014) Nat Prod Rep , vol.31 , pp. 1585-1611
    • Lagunin, A.A.1    Goel, R.K.2    Gawande, D.Y.3
  • 33
    • 33846108633 scopus 로고    scopus 로고
    • BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
    • Liu T, Lin Y, Wen X, et al. BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities. Nucleic Acids Res 2007;35:D198-201.
    • (2007) Nucleic Acids Res , vol.35 , pp. D198-D201
    • Liu, T.1    Lin, Y.2    Wen, X.3
  • 34
    • 84876560358 scopus 로고    scopus 로고
    • The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013
    • Hastings J, de Matos P, Dekker A, et al. The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013. Nucleic Acids Res 2013;41: D456-63.
    • (2013) Nucleic Acids Res , vol.41 , pp. D456-D463
    • Hastings, J.1    de Matos, P.2    Dekker, A.3
  • 35
    • 38549121773 scopus 로고    scopus 로고
    • ChemBank: a smallmolecule screening and cheminformatics resource database
    • Seiler KP, George GA, Happ MP, et al. ChemBank: a smallmolecule screening and cheminformatics resource database. Nucleic Acids Res 2008;36:D351-9.
    • (2008) Nucleic Acids Res , vol.36 , pp. D351-D359
    • Seiler, K.P.1    George, G.A.2    Happ, M.P.3
  • 36
    • 84862192766 scopus 로고    scopus 로고
    • ChEMBL: a large-scale bioactivity database for drug discovery
    • Gaulton A, Bellis LJ, Bento AP, et al. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res 2012;40:D1100-7.
    • (2012) Nucleic Acids Res , vol.40 , pp. D1100-D1107
    • Gaulton, A.1    Bellis, L.J.2    Bento, A.P.3
  • 37
    • 84963778834 scopus 로고    scopus 로고
    • (1/6/2014, date last accessed)
    • ChemSpider. http://www.chemspider.com/(1/6/2014 2014, date last accessed).
    • (2014)
  • 38
    • 0022060176 scopus 로고
    • CSEARCH: a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra
    • Kalchhauser H, Robien W. CSEARCH: a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra. J Chem Inf Comput Sci 1985;25:103-8.
    • (1985) J Chem Inf Comput Sci , vol.25 , pp. 103-108
    • Kalchhauser, H.1    Robien, W.2
  • 39
    • 4644245700 scopus 로고    scopus 로고
    • NMRShiftDB-compound identification and structure elucidation support through a free community-built web database
    • Steinbeck C, Kuhn S. NMRShiftDB-compound identification and structure elucidation support through a free community-built web database. Phytochemistry 2004;65: 2711-7.
    • (2004) Phytochemistry , vol.65 , pp. 2711-2717
    • Steinbeck, C.1    Kuhn, S.2
  • 40
    • 78649633211 scopus 로고    scopus 로고
    • PubChem as a public resource for drug discovery
    • Li Q, Cheng T, Wang Y, et al. PubChem as a public resource for drug discovery. Drug Discov Today 2010;15:1052-7.
    • (2010) Drug Discov Today , vol.15 , pp. 1052-1057
    • Li, Q.1    Cheng, T.2    Wang, Y.3
  • 41
    • 79751500518 scopus 로고    scopus 로고
    • Computer software review: reaxys
    • Goodman J. Computer software review: reaxys. J Chem Inf Model 2009;49:2897-98.
    • (2009) J Chem Inf Model , vol.49 , pp. 2897-2898
    • Goodman, J.1
  • 42
    • 0011983725 scopus 로고
    • SpecInfo: an integrated spectroscopic information system
    • Barth A. SpecInfo: an integrated spectroscopic information system. J Chem Inf Comput Sci 1993;33:52-8.
    • (1993) J Chem Inf Comput Sci , vol.33 , pp. 52-58
    • Barth, A.1
  • 43
    • 13844312649 scopus 로고    scopus 로고
    • ZINC-a free database of commercially available compounds for virtual screening
    • Irwin JJ, Shoichet BK. ZINC-a free database of commercially available compounds for virtual screening. J Chem Inf Model 2005;45:177-82.
    • (2005) J Chem Inf Model , vol.45 , pp. 177-182
    • Irwin, J.J.1    Shoichet, B.K.2
  • 45
    • 77249117208 scopus 로고    scopus 로고
    • BACTIBASE second release: a database and tool platform for bacteriocin characterization
    • Hammami R, Zouhir A, Le Lay C, et al. BACTIBASE second release: a database and tool platform for bacteriocin characterization. BMC Microbiol 2010;10:22.
    • (2010) BMC Microbiol , vol.10 , pp. 22
    • Hammami, R.1    Zouhir, A.2    Le Lay, C.3
  • 46
    • 84876082619 scopus 로고    scopus 로고
    • CamMedNP: building the Cameroonian 3D structural natural products database for virtual screening
    • Ntie-Kang F, Mbah JA, Mbaze LM, et al. CamMedNP: building the Cameroonian 3D structural natural products database for virtual screening. BMC Complement Alternat Med 2013;13: 88.
    • (2013) BMC Complement Alternat Med , vol.13 , pp. 88
    • Ntie-Kang, F.1    Mbah, J.A.2    Mbaze, L.M.3
  • 47
    • 84888633514 scopus 로고    scopus 로고
    • ConMedNP: a natural product library from Central African medicinal plants for drug discovery
    • Ntie-Kang F, Onguéné PA, Scharfe M, et al. ConMedNP: a natural product library from Central African medicinal plants for drug discovery. RSC Adv 2014;4:409-19.
    • (2014) RSC Adv , vol.4 , pp. 409-419
    • Ntie-Kang, F.1    Onguéné, P.A.2    Scharfe, M.3
  • 48
    • 36549043394 scopus 로고    scopus 로고
    • NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols
    • Lopez-Perez JL, Theron R, del Olmo E, et al. NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 2007;23: 3256-7.
    • (2007) Bioinformatics , vol.23 , pp. 3256-3257
    • Lopez-Perez, J.L.1    Theron, R.2    del Olmo, E.3
  • 49
    • 84876560772 scopus 로고    scopus 로고
    • NPACT: naturally occurring plant-based anti-cancer compound-activity-target database
    • Mangal M, Sagar P, Singh H, et al. NPACT: naturally occurring plant-based anti-cancer compound-activity-target database. Nucleic Acids Res 2013;41:D1124-9.
    • (2013) Nucleic Acids Res , vol.41 , pp. D1124-D1129
    • Mangal, M.1    Sagar, P.2    Singh, H.3
  • 50
    • 84875470601 scopus 로고    scopus 로고
    • Development of a natural products database from the biodiversity of Brazil
    • Valli M, dos Santos RN, Figueira LD, et al. Development of a natural products database from the biodiversity of Brazil. J Nat Prod 2013;76:439-44.
    • (2013) J Nat Prod , vol.76 , pp. 439-444
    • Valli, M.1    dos Santos, R.N.2    Figueira, L.D.3
  • 51
    • 58149200923 scopus 로고    scopus 로고
    • PhytAMP: a database dedicated to antimicrobial plant peptides
    • Hammami R, Ben Hamida J, Vergoten G, et al. PhytAMP: a database dedicated to antimicrobial plant peptides. Nucleic Acids Res 2009;37:D963-8.
    • (2009) Nucleic Acids Res , vol.37 , pp. D963-D968
    • Hammami, R.1    Ben Hamida, J.2    Vergoten, G.3
  • 52
    • 33644878571 scopus 로고    scopus 로고
    • SuperNatural: a searchable database of available natural compounds
    • Dunkel M, Fullbeck M, Neumann S, et al. SuperNatural: a searchable database of available natural compounds. Nucleic Acids Res 2006;34:D678-83.
    • (2006) Nucleic Acids Res , vol.34 , pp. D678-D683
    • Dunkel, M.1    Fullbeck, M.2    Neumann, S.3
  • 53
    • 84963737164 scopus 로고    scopus 로고
    • Super Natural II-a database of natural products
    • Banerjee P, Erehman J, Gohlke B-O, et al. Super Natural II-a database of natural products. Nucleic Acids Res 2014;34: D678-83.
    • (2014) Nucleic Acids Res , vol.34 , pp. D678-D683
    • Banerjee, P.1    Erehman, J.2    Gohlke, B.-O.3
  • 54
    • 79251561193 scopus 로고    scopus 로고
    • TCM Database@Taiwan: the world's largest traditional Chinese medicine database for drug screening in silico
    • Chen CY. TCM Database@Taiwan: the world's largest traditional Chinese medicine database for drug screening in silico. PLoS One 2011;6:e15939.
    • (2011) PLoS One , vol.6
    • Chen, C.Y.1
  • 55
    • 84876736739 scopus 로고    scopus 로고
    • Use of natural products as chemical library for drug discovery and network pharmacology
    • Gu J, Gui Y, Chen L, et al. Use of natural products as chemical library for drug discovery and network pharmacology. PloS One 2013;8:e62839.
    • (2013) PloS One , vol.8
    • Gu, J.1    Gui, Y.2    Chen, L.3
  • 56
    • 84869013249 scopus 로고    scopus 로고
    • Identification of active compounds in vegetal extracts based on correlation between activity and HPLC-MS data
    • Roldán C, de la Torre A, Mota S, et al. Identification of active compounds in vegetal extracts based on correlation between activity and HPLC-MS data. Food Chem 2013;136: 392-9.
    • (2013) Food Chem , vol.136 , pp. 392-399
    • Roldán, C.1    de la Torre, A.2    Mota, S.3
  • 57
    • 85016502755 scopus 로고    scopus 로고
    • Getting your peaks in line: a review of alignment methods for NMR spectral data
    • Vu TN, Laukens K. Getting your peaks in line: a review of alignment methods for NMR spectral data. Metabolites 2013; 3:259-76.
    • (2013) Metabolites , vol.3 , pp. 259-276
    • Vu, T.N.1    Laukens, K.2
  • 58
    • 64549138422 scopus 로고    scopus 로고
    • Automics: an integrated platform for NMR-based metabonomics spectral processing and data analysis
    • Wang T, Shao K, Chu Q, et al. Automics: an integrated platform for NMR-based metabonomics spectral processing and data analysis. BMC Bioinformatics 2009;10:83.
    • (2009) BMC Bioinformatics , vol.10 , pp. 83
    • Wang, T.1    Shao, K.2    Chu, Q.3
  • 59
    • 84865144924 scopus 로고    scopus 로고
    • BATMAN-an R package for the automated quantification of metabolites from nuclear magnetic resonance spectra using a Bayesian model
    • Hao J, Astle W, De Iorio M, et al. BATMAN-an R package for the automated quantification of metabolites from nuclear magnetic resonance spectra using a Bayesian model. Bioinformatics 2012;28:2088-90.
    • (2012) Bioinformatics , vol.28 , pp. 2088-2090
    • Hao, J.1    Astle, W.2    De Iorio, M.3
  • 61
    • 79958175141 scopus 로고    scopus 로고
    • An optimal peak alignment for comprehensive two-dimensional gas chromatography mass spectrometry using mixture similarity measure
    • Kim S, Fang A, Wang B, et al. An optimal peak alignment for comprehensive two-dimensional gas chromatography mass spectrometry using mixture similarity measure. Bioinformatics 2011;27:1660-6.
    • (2011) Bioinformatics , vol.27 , pp. 1660-1666
    • Kim, S.1    Fang, A.2    Wang, B.3
  • 62
    • 84900837560 scopus 로고    scopus 로고
    • MVAPACK: a complete data handling package for NMR metabolomics
    • Worley B, Powers R. MVAPACK: a complete data handling package for NMR metabolomics. ACS Chem Biol 2014;9:1138-44.
    • (2014) ACS Chem Biol , vol.9 , pp. 1138-1144
    • Worley, B.1    Powers, R.2
  • 63
    • 84863697407 scopus 로고    scopus 로고
    • Structural analysis from classroom to laboratory
    • Wist J, Patiny L. Structural analysis from classroom to laboratory. J Chem Educ 2012;89:1083-83.
    • (2012) J Chem Educ , vol.89 , pp. 1083-1083
    • Wist, J.1    Patiny, L.2
  • 64
    • 84877876910 scopus 로고    scopus 로고
    • Nmrglue: an open source Python package for the analysis of multidimensional NMR data
    • Helmus JJ, Jaroniec CP. Nmrglue: an open source Python package for the analysis of multidimensional NMR data. J Biomol NMR 2013;55:355-67.
    • (2013) J Biomol NMR , vol.55 , pp. 355-367
    • Helmus, J.J.1    Jaroniec, C.P.2
  • 65
    • 0029400480 scopus 로고
    • NMRPipe: a multidimensional spectral processing system based on UNIX pipes
    • Delaglio F, Grzesiek S, Vuister GW, et al. NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J Biomol NMR 1995;6:277-93.
    • (1995) J Biomol NMR , vol.6 , pp. 277-293
    • Delaglio, F.1    Grzesiek, S.2    Vuister, G.W.3
  • 67
    • 72249113406 scopus 로고    scopus 로고
    • rNMR: open source software for identifying and quantifying metabolites in NMR spectra
    • Lewis IA, Schommer SC, Markley JL. rNMR: open source software for identifying and quantifying metabolites in NMR spectra. Magn Reson Chem 2009;47 (Suppl 1):S123-6.
    • (2009) Magn Reson Chem , vol.47 , pp. S123-S126
    • Lewis, I.A.1    Schommer, S.C.2    Markley, J.L.3
  • 68
    • 80054681091 scopus 로고    scopus 로고
    • An integrated workflow for robust alignment and simplified quantitative analysis of NMR spectrometry data
    • Vu TN, Valkenborg D, Smets K, et al. An integrated workflow for robust alignment and simplified quantitative analysis of NMR spectrometry data. BMC Bioinformatics 2011; 12:405.
    • (2011) BMC Bioinformatics , vol.12 , pp. 405
    • Vu, T.N.1    Valkenborg, D.2    Smets, K.3
  • 69
    • 80053512597 scopus 로고    scopus 로고
    • Open Babel: An open chemical toolbox
    • Olboyle NM, Banck M, James CA, et al. Open Babel: An open chemical toolbox. J Cheminf 2011;3:33.
    • (2011) J Cheminf , vol.3 , pp. 33
    • Olboyle, N.M.1    Banck, M.2    James, C.A.3
  • 70
    • 48249143990 scopus 로고    scopus 로고
    • ChemmineR: a compound mining framework for R
    • Cao Y, Charisi A, Cheng LC, et al. ChemmineR: a compound mining framework for R. Bioinformatics 2008;24: 1733-4.
    • (2008) Bioinformatics , vol.24 , pp. 1733-1734
    • Cao, Y.1    Charisi, A.2    Cheng, L.C.3
  • 71
    • 33846799417 scopus 로고    scopus 로고
    • Chemical informatics functionality in R
    • Guha R. Chemical informatics functionality in R. J Stat Softw 2007;18:1-16.
    • (2007) J Stat Softw , vol.18 , pp. 1-16
    • Guha, R.1
  • 72
    • 84928982769 scopus 로고    scopus 로고
    • Rcpi: R/Bioconductor package to generate various descriptors of proteins, compounds, and their interactions
    • Cao D-S, Xiao N, Xu Q-S, et al. Rcpi: R/Bioconductor package to generate various descriptors of proteins, compounds, and their interactions. Bioinformatics 2014:31:279-81.
    • (2014) Bioinformatics , vol.31 , pp. 279-281
    • Cao, D.-S.1    Xiao, N.2    Xu, Q.-S.3
  • 73
    • 38349076390 scopus 로고    scopus 로고
    • The JSpecView Project: an Open Source Java viewer and converter for JCAMP-DX, and XML spectral data files
    • Lancashire RJ. The JSpecView Project: an Open Source Java viewer and converter for JCAMP-DX, and XML spectral data files. Chem Cent J 2007;1:31.
    • (2007) Chem Cent J , vol.1 , pp. 31
    • Lancashire, R.J.1
  • 74
    • 84879938724 scopus 로고    scopus 로고
    • JSME: a free molecule editor in JavaScript
    • Bienfait B, Ertl P. JSME: a free molecule editor in JavaScript. J Cheminform 2013;5:24.
    • (2013) J Cheminform , vol.5 , pp. 24
    • Bienfait, B.1    Ertl, P.2
  • 75
    • 0001611357 scopus 로고    scopus 로고
    • JChem: Java applets and modules supporting chemical database handling from web browsers
    • Csizmadia F. JChem: Java applets and modules supporting chemical database handling from web browsers. J Chem Inf Comput Sci 2000;40:323-4.
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 323-324
    • Csizmadia, F.1
  • 78
    • 34250901859 scopus 로고    scopus 로고
    • Robust deconvolution of complex mixtures by covariance TOCSY spectroscopy
    • Zhang F, Brüschweiler R. Robust deconvolution of complex mixtures by covariance TOCSY spectroscopy. Angew Chem Int Ed 2007;46:2639-42.
    • (2007) Angew Chem Int Ed , vol.46 , pp. 2639-2642
    • Zhang, F.1    Brüschweiler, R.2
  • 79
    • 43949103772 scopus 로고    scopus 로고
    • Web server based complex mixture analysis by NMR
    • Robinette SL, Zhang F, Bruschweiler-Li L, et al. Web server based complex mixture analysis by NMR. Anal Chem 2008;80: 3606-11.
    • (2008) Anal Chem , vol.80 , pp. 3606-3611
    • Robinette, S.L.1    Zhang, F.2    Bruschweiler-Li, L.3
  • 80
    • 34249034295 scopus 로고    scopus 로고
    • Proposed reporting requirements for the description of NMR-based metabolomics experiments
    • Rubtsov DV, Jenkins H, Ludwig C, et al. Proposed reporting requirements for the description of NMR-based metabolomics experiments. Metabolomics 2007;3:223-9.
    • (2007) Metabolomics , vol.3 , pp. 223-229
    • Rubtsov, D.V.1    Jenkins, H.2    Ludwig, C.3
  • 81
    • 52049123819 scopus 로고    scopus 로고
    • SPECTRa: the deposition and validation of primary chemistry research data in digital repositories
    • Downing J, Murray-Rust P, Tonge AP, et al. SPECTRa: the deposition and validation of primary chemistry research data in digital repositories. J Chem Inf Model 2008;48: 1571-81.
    • (2008) J Chem Inf Model , vol.48 , pp. 1571-1581
    • Downing, J.1    Murray-Rust, P.2    Tonge, A.P.3
  • 82
    • 19444382397 scopus 로고    scopus 로고
    • The CCPN data model for NMR spectroscopy: development of a software pipeline
    • Vranken WF, Boucher W, Stevens TJ, et al. The CCPN data model for NMR spectroscopy: development of a software pipeline. Proteins 2005;59:687-96.
    • (2005) Proteins , vol.59 , pp. 687-696
    • Vranken, W.F.1    Boucher, W.2    Stevens, T.J.3
  • 83
    • 79952601983 scopus 로고    scopus 로고
    • The CCPN Metabolomics Project: a fast protocol for metabolite identification by 2DNMR
    • Chignola F, Mari S, Stevens TJ, et al. The CCPN Metabolomics Project: a fast protocol for metabolite identification by 2DNMR. Bioinformatics 2011;27:885-6.
    • (2011) Bioinformatics , vol.27 , pp. 885-886
    • Chignola, F.1    Mari, S.2    Stevens, T.J.3
  • 84
    • 0001078409 scopus 로고
    • The STAR file: A new format for electronic data transfer and archiving
    • Hall SR. The STAR file: A new format for electronic data transfer and archiving. J Chem Inf Comput Sci 1991;31: 326-33.
    • (1991) J Chem Inf Comput Sci , vol.31 , pp. 326-333
    • Hall, S.R.1
  • 85
  • 86
    • 84865476391 scopus 로고    scopus 로고
    • Extensions to the STAR File syntax
    • Spadaccini N, Hall SR. Extensions to the STAR File syntax. J Chem Inf Model 2012;52:1901-6.
    • (2012) J Chem Inf Model , vol.52 , pp. 1901-1906
    • Spadaccini, N.1    Hall, S.R.2
  • 87
    • 6144280234 scopus 로고
    • Fast and precise automatic baseline correction of one-and two-dimensional NMR spectra
    • Dietrich W, Rüdel CH, Neumann M. Fast and precise automatic baseline correction of one-and two-dimensional NMR spectra. J Magn Reson 1991;91:1-11.
    • (1991) J Magn Reson , vol.91 , pp. 1-11
    • Dietrich, W.1    Rüdel, C.H.2    Neumann, M.3
  • 88
    • 33751084611 scopus 로고    scopus 로고
    • A new general-purpose fully automatic baseline-correction procedure for 1D and 2D NMR data
    • Cobas JC, Bernstein MA, Martin-Pastor M, et al. A new general-purpose fully automatic baseline-correction procedure for 1D and 2D NMR data. J Magn Reson 2006;183:145-51.
    • (2006) J Magn Reson , vol.183 , pp. 145-151
    • Cobas, J.C.1    Bernstein, M.A.2    Martin-Pastor, M.3
  • 89
    • 84861019246 scopus 로고    scopus 로고
    • A new automatic baseline correction method based on iterative method
    • Bao Q, Feng J, Chen F, et al. A new automatic baseline correction method based on iterative method. J Magn Reson 2012; 218:35-43.
    • (2012) J Magn Reson , vol.218 , pp. 35-43
    • Bao, Q.1    Feng, J.2    Chen, F.3
  • 90
    • 0142246518 scopus 로고    scopus 로고
    • A general approach to derivative calculation using wavelet transform
    • Shao X, Ma C. A general approach to derivative calculation using wavelet transform. Chemometr Intell Lab Syst 2003;69: 157-65.
    • (2003) Chemometr Intell Lab Syst , vol.69 , pp. 157-165
    • Shao, X.1    Ma, C.2
  • 91
    • 0033580073 scopus 로고    scopus 로고
    • Wavelet transform and its applications in high performance liquid chromatography (HPLC) analysis
    • Shao X, Cai W, Pan Z. Wavelet transform and its applications in high performance liquid chromatography (HPLC) analysis. Chemometr Intell Lab Syst 1999;45:249-56.
    • (1999) Chemometr Intell Lab Syst , vol.45 , pp. 249-256
    • Shao, X.1    Cai, W.2    Pan, Z.3
  • 92
    • 0008595803 scopus 로고
    • Fully automated baseline correction of 1D and 2D NMR spectra using Bernstein polynomials
    • Brown DE. Fully automated baseline correction of 1D and 2D NMR spectra using Bernstein polynomials. J Magn Reson Ser A 1995;114:268-70.
    • (1995) J Magn Reson Ser A , vol.114 , pp. 268-270
    • Brown, D.E.1
  • 93
    • 33646115172 scopus 로고    scopus 로고
    • Baseline correction by improved iterative polynomial fitting with automatic threshold
    • Gan F, Ruan G, Mo J. Baseline correction by improved iterative polynomial fitting with automatic threshold. Chemometr Intell Lab Syst 2006;82:59-65.
    • (2006) Chemometr Intell Lab Syst , vol.82 , pp. 59-65
    • Gan, F.1    Ruan, G.2    Mo, J.3
  • 94
    • 49749092328 scopus 로고    scopus 로고
    • Baseline correction for NMR spectroscopic metabolomics data analysis
    • Xi Y, Rocke DM. Baseline correction for NMR spectroscopic metabolomics data analysis. BMC bioinformatics 2008;9:324.
    • (2008) BMC bioinformatics , vol.9 , pp. 324
    • Xi, Y.1    Rocke, D.M.2
  • 95
    • 7744236305 scopus 로고    scopus 로고
    • New background correction method for liquid chromatography with diode array detection, infrared spectroscopic detection and Raman spectroscopic detection
    • Boelens HFM, Dijkstra RJ, Eilers PHC, et al. New background correction method for liquid chromatography with diode array detection, infrared spectroscopic detection and Raman spectroscopic detection. J Chromatogr A 2004;1057: 21-30.
    • (2004) J Chromatogr A , vol.1057 , pp. 21-30
    • Boelens, H.F.M.1    Dijkstra, R.J.2    Eilers, P.H.C.3
  • 97
    • 79954420447 scopus 로고    scopus 로고
    • Comparison of several methods of chromatographic baseline removal with a new approach based on quantile regression
    • Komsta L. Comparison of several methods of chromatographic baseline removal with a new approach based on quantile regression. Chromatographia 2011;73:721-31.
    • (2011) Chromatographia , vol.73 , pp. 721-731
    • Komsta, L.1
  • 98
    • 84898047132 scopus 로고    scopus 로고
    • Selective iteratively reweighted quantile regression for baseline correction
    • Liu X, Zhang Z, Sousa PFM, et al. Selective iteratively reweighted quantile regression for baseline correction. Anal Bioanal Chem 2014;406:1985-98.
    • (2014) Anal Bioanal Chem , vol.406 , pp. 1985-1998
    • Liu, X.1    Zhang, Z.2    Sousa, P.F.M.3
  • 99
    • 77951608940 scopus 로고    scopus 로고
    • Baseline correction using adaptive iteratively reweighted penalized least squares
    • Zhang Z-M, Chen S, Liang Y-Z. Baseline correction using adaptive iteratively reweighted penalized least squares. Analyst 2010;135:1138-46.
    • (2010) Analyst , vol.135 , pp. 1138-1146
    • Zhang, Z.-M.1    Chen, S.2    Liang, Y.-Z.3
  • 101
    • 0032247126 scopus 로고    scopus 로고
    • Automated peak picking and peak integration in macromolecular NMR spectra using AUTOPSY
    • Koradi R, Billeter M, Engeli M, et al. Automated peak picking and peak integration in macromolecular NMR spectra using AUTOPSY. J Magn Reson 1998;135:288-97.
    • (1998) J Magn Reson , vol.135 , pp. 288-297
    • Koradi, R.1    Billeter, M.2    Engeli, M.3
  • 102
    • 78449311334 scopus 로고    scopus 로고
    • Evaluation of peak picking quality in LC-MS metabolomics data
    • Brodsky L, Moussaieff A, Shahaf N, et al. Evaluation of peak picking quality in LC-MS metabolomics data. Anal Chem 2010;82:9177-87.
    • (2010) Anal Chem , vol.82 , pp. 9177-9187
    • Brodsky, L.1    Moussaieff, A.2    Shahaf, N.3
  • 103
    • 60549117342 scopus 로고    scopus 로고
    • Comparison of public peak detection algorithms for MALDI mass spectrometry data analysis
    • Yang C, He Z, Yu W. Comparison of public peak detection algorithms for MALDI mass spectrometry data analysis. BMC Bioinformatics 2009;10:4.
    • (2009) BMC Bioinformatics , vol.10 , pp. 4
    • Yang, C.1    He, Z.2    Yu, W.3
  • 104
    • 33845590667 scopus 로고    scopus 로고
    • Adaptive binning: an improved binning method for metabolomics data using the undecimated wavelet transform
    • Davis RA, Charlton AJ, Godward J, et al. Adaptive binning: an improved binning method for metabolomics data using the undecimated wavelet transform. Chemometr Intell Lab Syst 2007;85:144-54.
    • (2007) Chemometr Intell Lab Syst , vol.85 , pp. 144-154
    • Davis, R.A.1    Charlton, A.J.2    Godward, J.3
  • 105
    • 43949089850 scopus 로고    scopus 로고
    • NMR-based characterization of metabolic alterations in hypertension using an adaptive, intelligent binning algorithm
    • De Meyer T, Sinnaeve D, Van Gasse B, et al. NMR-based characterization of metabolic alterations in hypertension using an adaptive, intelligent binning algorithm. Anal Chem 2008; 80:3783-90.
    • (2008) Anal Chem , vol.80 , pp. 3783-3790
    • De Meyer, T.1    Sinnaeve, D.2    Van Gasse, B.3
  • 106
    • 79957464825 scopus 로고    scopus 로고
    • Dynamic adaptive binning: an improved quantification technique for NMR spectroscopic data
    • Anderson PE, Mahle DA, Doom TE, et al. Dynamic adaptive binning: an improved quantification technique for NMR spectroscopic data. Metabolomics 2011;7:179-90.
    • (2011) Metabolomics , vol.7 , pp. 179-190
    • Anderson, P.E.1    Mahle, D.A.2    Doom, T.E.3
  • 107
    • 34548085751 scopus 로고    scopus 로고
    • An Evaluation of Text Retrieval Methods for Similarity Search of Multi-dimensional NMR-spectra
    • Springer, Berlin, Heidelberg
    • Hinneburg A, Porzel A, Wolfram K. An Evaluation of Text Retrieval Methods for Similarity Search of Multi-dimensional NMR-spectra. In: Bioinformatics Research and Development. Springer, Berlin, Heidelberg, 2007, pp. 424-438.
    • (2007) Bioinformatics Research and Development , pp. 424-438
    • Hinneburg, A.1    Porzel, A.2    Wolfram, K.3
  • 108
    • 49049086700 scopus 로고    scopus 로고
    • Effect of feature extraction for brain tumor classification based on short echo time 1H MR spectra
    • Luts J, Poullet JB, Garcia-Gomez JM, et al. Effect of feature extraction for brain tumor classification based on short echo time 1H MR spectra. Magn Reson Med 2008;60: 288-98.
    • (2008) Magn Reson Med , vol.60 , pp. 288-298
    • Luts, J.1    Poullet, J.B.2    Garcia-Gomez, J.M.3
  • 109
    • 84878936690 scopus 로고    scopus 로고
    • Fast and shift-insensitive similarity comparisons of NMR using a tree-representation of spectra
    • Castillo AM, Uribe L, Patiny L, et al. Fast and shift-insensitive similarity comparisons of NMR using a tree-representation of spectra. Chemometr Intell Lab Syst 2013;127:1-6.
    • (2013) Chemometr Intell Lab Syst , vol.127 , pp. 1-6
    • Castillo, A.M.1    Uribe, L.2    Patiny, L.3
  • 110
    • 84898455634 scopus 로고    scopus 로고
    • A new method for the comparison of 1H NMR predictors based on tree-similarity of spectra
    • Castillo AM, Bernal A, Patiny L, et al. A new method for the comparison of 1H NMR predictors based on tree-similarity of spectra. J Cheminform 2014;6:1-6.
    • (2014) J Cheminform , vol.6 , pp. 1-6
    • Castillo, A.M.1    Bernal, A.2    Patiny, L.3
  • 112
    • 84856602566 scopus 로고    scopus 로고
    • Model-based peak alignment of metabolomic profiling from comprehensive two-dimensional gas chromatography mass spectrometry
    • Jeong J, Shi X, Zhang X, et al. Model-based peak alignment of metabolomic profiling from comprehensive two-dimensional gas chromatography mass spectrometry. BMC Bioinformatics 2012;13:27.
    • (2012) BMC Bioinformatics , vol.13 , pp. 27
    • Jeong, J.1    Shi, X.2    Zhang, X.3
  • 113
    • 0016954686 scopus 로고
    • Quantitation of cannabinoids in biological specimens using probability based matching GC/MS
    • Green DE. Quantitation of cannabinoids in biological specimens using probability based matching GC/MS. NIDA Res Monogr 1976:70-87.
    • (1976) NIDA Res Monogr , pp. 70-87
    • Green, D.E.1
  • 114
    • 84985478030 scopus 로고
    • Probability based matching of mass spectra. Rapid identification of specific compounds in mixtures
    • McLafferty FW, Hertel RH, Villwock RD. Probability based matching of mass spectra. Rapid identification of specific compounds in mixtures. Organic Mass Spectrometry 1974;9: 690-702.
    • (1974) Organic Mass Spectrometry , vol.9 , pp. 690-702
    • McLafferty, F.W.1    Hertel, R.H.2    Villwock, R.D.3
  • 115
    • 84899851550 scopus 로고    scopus 로고
    • Chemical structure elucidation from 13C NMR chemical shifts: Efficient data processing using bipartite matching and maximal clique algorithms
    • Koichi S, Arisaka M, Koshino H, et al. Chemical structure elucidation from 13C NMR chemical shifts: Efficient data processing using bipartite matching and maximal clique algorithms. J Chem Inf Model 2014;54:1027-35.
    • (2014) J Chem Inf Model , vol.54 , pp. 1027-1035
    • Koichi, S.1    Arisaka, M.2    Koshino, H.3
  • 116
    • 0002727513 scopus 로고
    • Distance between sets
    • Levandowsky M, Winter D. Distance between sets. Nature 1971;234:34-5.
    • (1971) Nature , vol.234 , pp. 34-35
    • Levandowsky, M.1    Winter, D.2
  • 117
    • 34547401476 scopus 로고    scopus 로고
    • Fast approximate duplicate detection for 2D-NMR spectra
    • Springer, Science & Business Media, Berlin
    • Egert B, Neumann S, Hinneburg A. Fast approximate duplicate detection for 2D-NMR spectra. In: Data Integration in the Life Sciences. Springer, Science & Business Media, Berlin, 2007, 139-55.
    • (2007) Data Integration in the Life Sciences , pp. 139-155
    • Egert, B.1    Neumann, S.2    Hinneburg, A.3
  • 119
    • 1842580753 scopus 로고    scopus 로고
    • Improving large-scale proteomics by clustering of mass spectrometry data
    • Beer I, Barnea E, Ziv T, et al. Improving large-scale proteomics by clustering of mass spectrometry data. Proteomics 2004;4:950-60.
    • (2004) Proteomics , vol.4 , pp. 950-960
    • Beer, I.1    Barnea, E.2    Ziv, T.3
  • 120
    • 0022045067 scopus 로고
    • Reliability ranking and scaling improvements to the probability based matching system for unknown mass spectra
    • Atwater BL, Stauffer DB, McLafferty FW, et al. Reliability ranking and scaling improvements to the probability based matching system for unknown mass spectra. Anal Chem 1985;57:899-903.
    • (1985) Anal Chem , vol.57 , pp. 899-903
    • Atwater, B.L.1    Stauffer, D.B.2    McLafferty, F.W.3
  • 121
    • 0037953090 scopus 로고    scopus 로고
    • Similarity among tandem mass spectra from proteomic experiments: detection, significance, and utility
    • Tabb DL, MacCoss MJ, Wu CC, et al. Similarity among tandem mass spectra from proteomic experiments: detection, significance, and utility. Anal Chem 2003;75:2470-7.
    • (2003) Anal Chem , vol.75 , pp. 2470-2477
    • Tabb, D.L.1    MacCoss, M.J.2    Wu, C.C.3
  • 122
    • 12244276362 scopus 로고    scopus 로고
    • Comparison of spectra using a Bayesian approach. An argument using oil spills as an example
    • Li J, Hibbert DB, Fuller S, et al. Comparison of spectra using a Bayesian approach. An argument using oil spills as an example. Anal Chem 2005;77:639-44.
    • (2005) Anal Chem , vol.77 , pp. 639-644
    • Li, J.1    Hibbert, D.B.2    Fuller, S.3
  • 123
    • 0032517766 scopus 로고    scopus 로고
    • Fuzzy clustering of 627 alcohols, guided by a strategy for cluster analysis of chemical compounds for combinatorial chemistry
    • Linusson A, Wold S, Nordén B. Fuzzy clustering of 627 alcohols, guided by a strategy for cluster analysis of chemical compounds for combinatorial chemistry, Chemometr Intell Lab Syst 1998;44:213-27.
    • (1998) Chemometr Intell Lab Syst , vol.44 , pp. 213-227
    • Linusson, A.1    Wold, S.2    Nordén, B.3
  • 124
    • 0032140072 scopus 로고    scopus 로고
    • A method for quantitatively differentiating crude natural extracts using highperformance liquid chromatography-electrospray mass spectrometry
    • Julian RK, Higgs RE, Gygi JD, et al. A method for quantitatively differentiating crude natural extracts using highperformance liquid chromatography-electrospray mass spectrometry. Anal Chem 1998;70:3249-54.
    • (1998) Anal Chem , vol.70 , pp. 3249-3254
    • Julian, R.K.1    Higgs, R.E.2    Gygi, J.D.3
  • 125
    • 0028867813 scopus 로고
    • Using similarity searches over databases of estimated 13C NMR spectra for structure identification of natural product compounds
    • Tsipouras A, Ondeyka J, Dufresne C, et al. Using similarity searches over databases of estimated 13C NMR spectra for structure identification of natural product compounds. Anal Chim Acta 1995;316:161-71.
    • (1995) Anal Chim Acta , vol.316 , pp. 161-171
    • Tsipouras, A.1    Ondeyka, J.2    Dufresne, C.3
  • 126
    • 0345299440 scopus 로고
    • The evaluation of mass spectral search algorithms
    • Rasmussen GT, Isenhour TL. The evaluation of mass spectral search algorithms. J Chem Inf Comput Sci 1979;19: 179-86.
    • (1979) J Chem Inf Comput Sci , vol.19 , pp. 179-186
    • Rasmussen, G.T.1    Isenhour, T.L.2
  • 127
    • 0000881748 scopus 로고
    • Optimization and testing of mass spectral library search algorithms for compound identification
    • Stein SE, Scott DR. Optimization and testing of mass spectral library search algorithms for compound identification. J Am Soc Mass Spectrom 1994;5:859-66.
    • (1994) J Am Soc Mass Spectrom , vol.5 , pp. 859-866
    • Stein, S.E.1    Scott, D.R.2
  • 128
    • 84864590019 scopus 로고    scopus 로고
    • Compound identification using partial and semipartial correlations for gas chromatography-mass spectrometry data
    • Kim S, Koo I, Jeong J, et al. Compound identification using partial and semipartial correlations for gas chromatography-mass spectrometry data. Anal Chem 2012;84: 6477-87.
    • (2012) Anal Chem , vol.84 , pp. 6477-6487
    • Kim, S.1    Koo, I.2    Jeong, J.3
  • 129
    • 79960378447 scopus 로고    scopus 로고
    • Wavelet-and fourier-transform-based spectrum similarity approaches to compound identification in gas chromatography/mass spectrometry
    • Koo I, Zhang X, Kim S. Wavelet-and fourier-transform-based spectrum similarity approaches to compound identification in gas chromatography/mass spectrometry. Anal Chem 2011; 83:5631-8.
    • (2011) Anal Chem , vol.83 , pp. 5631-5638
    • Koo, I.1    Zhang, X.2    Kim, S.3
  • 131
    • 84879155741 scopus 로고    scopus 로고
    • Comparative analysis of mass spectral matching-based compound identification in gas chromatography-mass spectrometry
    • Koo I, Kim S, Zhang X. Comparative analysis of mass spectral matching-based compound identification in gas chromatography-mass spectrometry. J Chromatogr A 2013;1298: 132-8.
    • (2013) J Chromatogr A , vol.1298 , pp. 132-138
    • Koo, I.1    Kim, S.2    Zhang, X.3
  • 132
    • 18744398125 scopus 로고    scopus 로고
    • Large-scale database searching using tandem mass spectra: looking up the answer in the back of the book
    • Sadygov RG, Cociorva D, Yates JR. Large-scale database searching using tandem mass spectra: looking up the answer in the back of the book. Nat Methods 2004;1: 195-202.
    • (2004) Nat Methods , vol.1 , pp. 195-202
    • Sadygov, R.G.1    Cociorva, D.2    Yates, J.R.3
  • 133
    • 84862877115 scopus 로고    scopus 로고
    • INFERCNMR: A 13C NMR Interpretive Library Search System
    • Penchev PN, Schulz K-P, Munk ME. INFERCNMR: A 13C NMR Interpretive Library Search System. J Chem Inf Model 2012;52: 1513-28.
    • (2012) J Chem Inf Model , vol.52 , pp. 1513-1528
    • Penchev, P.N.1    Schulz, K.-P.2    Munk, M.E.3
  • 134
    • 77958029276 scopus 로고    scopus 로고
    • Quantitative correlation of physical and chemical properties with chemical structure: utility for prediction
    • Katritzky AR, Kuanar M, Slavov S, et al. Quantitative correlation of physical and chemical properties with chemical structure: utility for prediction. Chem Rev 2010;110: 5714-89.
    • (2010) Chem Rev , vol.110 , pp. 5714-5789
    • Katritzky, A.R.1    Kuanar, M.2    Slavov, S.3
  • 135
    • 67349277024 scopus 로고    scopus 로고
    • Development of a fast and accurate method of 13C NMR chemical shift prediction
    • Blinov KA, Smurnyy YD, Churanova TS, et al. Development of a fast and accurate method of 13C NMR chemical shift prediction. Chemometr Intell Lab Syst 2009;97:91-7.
    • (2009) Chemometr Intell Lab Syst , vol.97 , pp. 91-97
    • Blinov, K.A.1    Smurnyy, Y.D.2    Churanova, T.S.3
  • 136
    • 2942754293 scopus 로고    scopus 로고
    • Structure-based predictions of 1H NMR chemical shifts using feed-forward neural networks
    • Binev Y, Aires-de-Sousa J. Structure-based predictions of 1H NMR chemical shifts using feed-forward neural networks. J Chem Inf Comput Sci 2004;44:940-5.
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 940-945
    • Binev, Y.1    Aires-de-Sousa, J.2
  • 137
    • 0036006953 scopus 로고    scopus 로고
    • Prediction of 1H NMR chemical shifts using neural networks
    • Aires-de-Sousa J, Hemmer MC, Gasteiger J. Prediction of 1H NMR chemical shifts using neural networks. Anal Chem 2002;74:80-90.
    • (2002) Anal Chem , vol.74 , pp. 80-90
    • Aires-de-Sousa, J.1    Hemmer, M.C.2    Gasteiger, J.3
  • 138
    • 2942739375 scopus 로고    scopus 로고
    • The impact of available experimental data on the prediction of 1H NMR chemical shifts by neural networks
    • Binev Y, Corvo M, Aires-de-Sousa J. The impact of available experimental data on the prediction of 1H NMR chemical shifts by neural networks. J Chem Inf Comput Sci 2004;44: 946-49.
    • (2004) J Chem Inf Comput Sci , vol.44 , pp. 946-949
    • Binev, Y.1    Corvo, M.2    Aires-de-Sousa, J.3
  • 139
    • 56149101337 scopus 로고    scopus 로고
    • FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric data
    • Heinonen M, Rantanen A, Mielikäinen T, et al. FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric data. Rapid Commun Mass Spectrom 2008;22:3043-52.
    • (2008) Rapid Commun Mass Spectrom , vol.22 , pp. 3043-3052
    • Heinonen, M.1    Rantanen, A.2    Mielikäinen, T.3
  • 140
    • 77952302069 scopus 로고    scopus 로고
    • In silico fragmentation for computer assisted identification of metabolite mass spectra
    • Wolf S, Schmidt S, Müller-Hannemann M, et al. In silico fragmentation for computer assisted identification of metabolite mass spectra. BMC Bioinformatics 2010;11:148.
    • (2010) BMC Bioinformatics , vol.11 , pp. 148
    • Wolf, S.1    Schmidt, S.2    Müller-Hannemann, M.3
  • 141
    • 84904810329 scopus 로고    scopus 로고
    • CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
    • Allen F, Pon A, Wilson M, et al. CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra. Nucleic Acids Res 2014:42: W94-9.
    • (2014) Nucleic Acids Res , vol.42 , pp. W94-W99
    • Allen, F.1    Pon, A.2    Wilson, M.3
  • 142
    • 0036662367 scopus 로고    scopus 로고
    • Prediction of ultraviolet spectral absorbance using quantitative structure-property relationships
    • Fitch WL, McGregor M, Katritzky AR, et al. Prediction of ultraviolet spectral absorbance using quantitative structure-property relationships. J Chem Inf Comput Sci 2002;42: 830-40.
    • (2002) J Chem Inf Comput Sci , vol.42 , pp. 830-840
    • Fitch, W.L.1    McGregor, M.2    Katritzky, A.R.3
  • 143
    • 0034672435 scopus 로고    scopus 로고
    • Prediction of retention indices: V. Influence of electronic effects and column polarity on retention index
    • Peng CT. Prediction of retention indices: V. Influence of electronic effects and column polarity on retention index. J Chromatogr A 2000;903:117-43.
    • (2000) J Chromatogr A , vol.903 , pp. 117-143
    • Peng, C.T.1
  • 144
    • 33644534144 scopus 로고    scopus 로고
    • Prediction of chromatographic relative retention time of polychlorinated biphenyls from the molecular electronegativity distance vector
    • Liu SS, Liu Y, Yin DQ, et al. Prediction of chromatographic relative retention time of polychlorinated biphenyls from the molecular electronegativity distance vector. J Separ Sci 2006;29:296-301.
    • (2006) J Separ Sci , vol.29 , pp. 296-301
    • Liu, S.S.1    Liu, Y.2    Yin, D.Q.3
  • 145
    • 38349106452 scopus 로고    scopus 로고
    • Estimation and prediction on retention times of components from essential oil of Paulownia tomentosa flowers by molecular electronegativity-distance vector (MEDV)
    • Liao L, Mei H, Li J, et al. Estimation and prediction on retention times of components from essential oil of Paulownia tomentosa flowers by molecular electronegativity-distance vector (MEDV). J Mol Struct THEOCHEM 2008;850:1-8.
    • (2008) J Mol Struct THEOCHEM , vol.850 , pp. 1-8
    • Liao, L.1    Mei, H.2    Li, J.3
  • 146
    • 84856301655 scopus 로고    scopus 로고
    • Computational prediction of 1H and 13C chemical shifts: A useful tool for natural product, mechanistic, and synthetic organic chemistry
    • Lodewyk MW, Siebert MR, Tantillo DJ. Computational prediction of 1H and 13C chemical shifts: A useful tool for natural product, mechanistic, and synthetic organic chemistry. Chem Rev 2011;112:1839-62.
    • (2011) Chem Rev , vol.112 , pp. 1839-1862
    • Lodewyk, M.W.1    Siebert, M.R.2    Tantillo, D.J.3
  • 147
    • 57949094277 scopus 로고    scopus 로고
    • Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction
    • Kuhn S, Egert B, Neumann S, et al. Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction. BMC Bioinformatics 2008;9: 400.
    • (2008) BMC Bioinformatics , vol.9 , pp. 400
    • Kuhn, S.1    Egert, B.2    Neumann, S.3
  • 148
    • 77349109546 scopus 로고    scopus 로고
    • Empirical and DFT GIAO quantum-mechanical methods of 13C chemical shifts prediction: competitors or collaborators?
    • Elyashberg M, Blinov K, Smurnyy Y, et al. Empirical and DFT GIAO quantum-mechanical methods of 13C chemical shifts prediction: competitors or collaborators? Magn Reson Chem 2010;48:219-29.
    • (2010) Magn Reson Chem , vol.48 , pp. 219-229
    • Elyashberg, M.1    Blinov, K.2    Smurnyy, Y.3
  • 149
    • 84877929293 scopus 로고    scopus 로고
    • ChemEx: information extraction system for chemical data curation
    • Tharatipyakul A, Numnark S, Wichadakul D, et al. ChemEx: information extraction system for chemical data curation. BMC Bioinformatics 2012;13 (Suppl 17):S9.
    • (2012) BMC Bioinformatics , vol.13 , pp. S9
    • Tharatipyakul, A.1    Numnark, S.2    Wichadakul, D.3
  • 150
    • 79960604459 scopus 로고    scopus 로고
    • Text mining for drugs and chemical compounds: methods, tools and applications
    • Vazquez M, Krallinger M, Leitner F, et al. Text mining for drugs and chemical compounds: methods, tools and applications. Mol Inform 2011;30:506-19.
    • (2011) Mol Inform , vol.30 , pp. 506-519
    • Vazquez, M.1    Krallinger, M.2    Leitner, F.3
  • 151
    • 0002183826 scopus 로고
    • On the complexity of graphs and molecules
    • Bertz SH. On the complexity of graphs and molecules. Bull Math Biol 1983;45:849-55.
    • (1983) Bull Math Biol , vol.45 , pp. 849-855
    • Bertz, S.H.1
  • 153
    • 84885084934 scopus 로고    scopus 로고
    • High-resolution MS, MS/MS, and UV database of fungal secondary metabolites as a dereplication protocol for bioactive natural products
    • El-Elimat T, Figueroa M, Ehrmann BM, et al. High-resolution MS, MS/MS, and UV database of fungal secondary metabolites as a dereplication protocol for bioactive natural products. J Nat Prod 2013;76:1709-16.
    • (2013) J Nat Prod , vol.76 , pp. 1709-1716
    • El-Elimat, T.1    Figueroa, M.2    Ehrmann, B.M.3
  • 154
    • 82355164563 scopus 로고    scopus 로고
    • Dereplication of microbial natural products by LC-DAD-TOFMS
    • Nielsen KF, Mansson M, Rank C, et al. Dereplication of microbial natural products by LC-DAD-TOFMS. J Nat Prod 2011;74: 2338-48.
    • (2011) J Nat Prod , vol.74 , pp. 2338-2348
    • Nielsen, K.F.1    Mansson, M.2    Rank, C.3
  • 155
    • 67649978250 scopus 로고    scopus 로고
    • Accelerated dereplication of crude extracts using HPLC-PDA-MS-SPE-NMR: quinolinone alkaloids of Haplophyllum acutifolium
    • Staerk D, Kesting JR, Sairafianpour M, et al. Accelerated dereplication of crude extracts using HPLC-PDA-MS-SPE-NMR: quinolinone alkaloids of Haplophyllum acutifolium. Phytochemistry 2009;70:1055-61.
    • (2009) Phytochemistry , vol.70 , pp. 1055-1061
    • Staerk, D.1    Kesting, J.R.2    Sairafianpour, M.3
  • 156
    • 62649143805 scopus 로고    scopus 로고
    • FTICR-MS and LC-UV/MS-SPE-NMR applications for the rapid dereplication of a crude extract from the sponge Ianthella flabelliformis
    • Motti CA, Freckelton ML, Tapiolas DM, et al. FTICR-MS and LC-UV/MS-SPE-NMR applications for the rapid dereplication of a crude extract from the sponge Ianthella flabelliformis. J Nat Prod 2009;72:290-4.
    • (2009) J Nat Prod , vol.72 , pp. 290-294
    • Motti, C.A.1    Freckelton, M.L.2    Tapiolas, D.M.3
  • 157
    • 84868558116 scopus 로고    scopus 로고
    • MolFind: a software package enabling HPLC/MS-based identification of unknown chemical structures
    • Menikarachchi LC, Cawley S, Hill DW, et al. MolFind: a software package enabling HPLC/MS-based identification of unknown chemical structures. Anal Chem 2012;84:9388-94.
    • (2012) Anal Chem , vol.84 , pp. 9388-9394
    • Menikarachchi, L.C.1    Cawley, S.2    Hill, D.W.3
  • 158
    • 70350074351 scopus 로고    scopus 로고
    • Membrane-spanning peptides and the origin of life
    • Bywater RP. Membrane-spanning peptides and the origin of life. J Theor Biol 2009;261:407-13.
    • (2009) J Theor Biol , vol.261 , pp. 407-413
    • Bywater, R.P.1
  • 159
    • 28444498830 scopus 로고    scopus 로고
    • Charting biologically relevant chemical space: a structural classification of natural products (SCONP)
    • Koch MA, Schuffenhauer A, Scheck M, et al. Charting biologically relevant chemical space: a structural classification of natural products (SCONP). Proc Natl Acad Sci USA 2005;102: 17272-7.
    • (2005) Proc Natl Acad Sci USA , vol.102 , pp. 17272-17277
    • Koch, M.A.1    Schuffenhauer, A.2    Scheck, M.3
  • 160
    • 33846881583 scopus 로고    scopus 로고
    • Chemical database mining through entropy-based molecular similarity assessment of randomly generated structural fragment populations
    • Batista J, Bajorath J. Chemical database mining through entropy-based molecular similarity assessment of randomly generated structural fragment populations. J Chem Inf Model 2007;47:59-68.
    • (2007) J Chem Inf Model , vol.47 , pp. 59-68
    • Batista, J.1    Bajorath, J.2


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