-
1
-
-
49549101405
-
Towards de novo identification of metabolites by analyzing tandem mass spectra
-
PID: 18689839
-
Böcker, S., & Rasche, F. (2008). Towards de novo identification of metabolites by analyzing tandem mass spectra. Bioinformatics, 24(16), i49–i55.
-
(2008)
Bioinformatics
, vol.24
, Issue.16
, pp. i49-i55
-
-
Böcker, S.1
Rasche, F.2
-
2
-
-
54949108677
-
-
Bolton, E., Wang, Y., Thiessen, P., & Bryant, S. (2008). PubChem: Integrated platform of small molecules and biological activities. In Chapeter 12 in Annual reports in computational chemistry (Vol. 4). Washington, DC: American Chemical Society
-
Bolton, E., Wang, Y., Thiessen, P., & Bryant, S. (2008). PubChem: Integrated platform of small molecules and biological activities. In Chapeter 12 in Annual reports in computational chemistry (Vol. 4). Washington, DC: American Chemical Society.
-
-
-
-
5
-
-
0000695960
-
On a least squares adjustment of a sampled frequency table when the expected marginal totals are known
-
Deming, S., & Stephan, W. (1940). On a least squares adjustment of a sampled frequency table when the expected marginal totals are known. Annals of Mathematical Statistics, 11(4), 427–444.
-
(1940)
Annals of Mathematical Statistics
, vol.11
, Issue.4
, pp. 427-444
-
-
Deming, S.1
Stephan, W.2
-
6
-
-
0002629270
-
Maximum likelihood from incomplete data via the EM algorithm
-
Dempster, A. P., Laird, N. M., & Rubin, D. B. (1977). Maximum likelihood from incomplete data via the EM algorithm. Journal of the Royal Statistical Society Series B (Methodological), 39(1), 1–38.
-
(1977)
Journal of the Royal Statistical Society Series B (Methodological)
, vol.39
, Issue.1
, pp. 1-38
-
-
Dempster, A.P.1
Laird, N.M.2
Rubin, D.B.3
-
7
-
-
16244402990
-
Metabolomics: Current analytical platforms and methodologies
-
COI: 1:CAS:528:DC%2BD2MXivVKru74%3D
-
Dunn, W. B., & Ellis, D. I. (2005). Metabolomics: Current analytical platforms and methodologies. Trends in Anal Chem, 24(4), 285–294.
-
(2005)
Trends in Anal Chem
, vol.24
, Issue.4
, pp. 285-294
-
-
Dunn, W.B.1
Ellis, D.I.2
-
8
-
-
0000857494
-
An approach to correlate Tandem mass spectral data of peptides with amino acid sequences in a protein database
-
COI: 1:CAS:528:DyaK2MXhvF2htLw%3D, PID: 24226387
-
Eng, J. K., McCormack, A. L., & Yates, J. R. (1994). An approach to correlate Tandem mass spectral data of peptides with amino acid sequences in a protein database. Journal of the American Society for Mass Spectrometry, 5(11), 976–989.
-
(1994)
Journal of the American Society for Mass Spectrometry
, vol.5
, Issue.11
, pp. 976-989
-
-
Eng, J.K.1
McCormack, A.L.2
Yates, J.R.3
-
9
-
-
0036007687
-
Metabolomics-the link between genotypes and phenotypes
-
COI: 1:CAS:528:DC%2BD38Xht1Kqtr0%3D, PID: 11860207
-
Fiehn, O. (2002). Metabolomics-the link between genotypes and phenotypes. Plant Molecular Biology, 48(1–2), 155–171.
-
(2002)
Plant Molecular Biology
, vol.48
, Issue.1-2
, pp. 155-171
-
-
Fiehn, O.1
-
10
-
-
84876234443
-
A predictive science approach to aid understanding of electrospray ionisation tandem mass spectrometric fragmentation pathways of small molecules using density functional calculations
-
COI: 1:CAS:528:DC%2BC3sXlvFWgt7Y%3D
-
Galezowska, A., Harrison, M. W., Herniman, J. M., Skylaris, C. K., & Langley, G. J. (2013). A predictive science approach to aid understanding of electrospray ionisation tandem mass spectrometric fragmentation pathways of small molecules using density functional calculations. Rapid Communications in Mass Spectrometry (RCM), 27(9), 964–970.
-
(2013)
Rapid Communications in Mass Spectrometry (RCM)
, vol.27
, Issue.9
, pp. 964-970
-
-
Galezowska, A.1
Harrison, M.W.2
Herniman, J.M.3
Skylaris, C.K.4
Langley, G.J.5
-
11
-
-
49149147973
-
Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges
-
COI: 1:CAS:528:DyaL3MXhslCjtbs%3D
-
Gasteiger, J., & Marsili, M. (1980). Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges. Tetrahedron, 36(22), 3219–3228.
-
(1980)
Tetrahedron
, vol.36
, Issue.22
, pp. 3219-3228
-
-
Gasteiger, J.1
Marsili, M.2
-
12
-
-
0041105244
-
Prediction of mass spectra from structural information
-
COI: 1:CAS:528:DyaK38Xks12gt7g%3D
-
Gasteiger, J., Haneback, W., & Schulz, K. P. (1992). Prediction of mass spectra from structural information. Journal of Chemical Information and Computer Sciences, 32, 264–271.
-
(1992)
Journal of Chemical Information and Computer Sciences
, vol.32
, pp. 264-271
-
-
Gasteiger, J.1
Haneback, W.2
Schulz, K.P.3
-
13
-
-
84876560358
-
The ChEBI reference database and ontology for biologically relevant chemistry: Enhancements for 2013
-
Hastings, J., de Matos, P., & Dekker, A. (2013). The ChEBI reference database and ontology for biologically relevant chemistry: Enhancements for 2013. Nucleic Acids Research, 41(Database issue), D456–D463.
-
(2013)
Nucleic Acids Research
, vol.41
, Issue.Database issue
, pp. D456-D463
-
-
Hastings, J.1
de Matos, P.2
Dekker, A.3
-
14
-
-
56149101337
-
FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric data
-
COI: 1:CAS:528:DC%2BD1cXht1ekt7nI, PID: 18763276
-
Heinonen, M., Rantanen, A., Mielikainen, T., et al. (2008). FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric data. Rapid Communications in Mass Spectrometry, 22, 3043–3052.
-
(2008)
Rapid Communications in Mass Spectrometry
, vol.22
, pp. 3043-3052
-
-
Heinonen, M.1
Rantanen, A.2
Mielikainen, T.3
-
15
-
-
84866437252
-
Metabolite identification and molecular fingerprint prediction through machine learning
-
COI: 1:CAS:528:DC%2BC38XhtlantbjM, PID: 22815355
-
Heinonen, M., Shen, H., Zamboni, N., & Rousu, J. (2012). Metabolite identification and molecular fingerprint prediction through machine learning. Bioinformatics, 28(18), 2333–2341.
-
(2012)
Bioinformatics
, vol.28
, Issue.18
, pp. 2333-2341
-
-
Heinonen, M.1
Shen, H.2
Zamboni, N.3
Rousu, J.4
-
16
-
-
27544443321
-
Automated assignment of high-resolution collisionally activated dissociation mass spectra using a systematic bond disconnection approach
-
COI: 1:CAS:528:DC%2BD2MXht1eht7jF
-
Hill, A. W., & Mortishire-Smith, R. J. (2005). Automated assignment of high-resolution collisionally activated dissociation mass spectra using a systematic bond disconnection approach. Rapid Communications in Mass Spectrometry, 19(21), 3111–3118.
-
(2005)
Rapid Communications in Mass Spectrometry
, vol.19
, Issue.21
, pp. 3111-3118
-
-
Hill, A.W.1
Mortishire-Smith, R.J.2
-
17
-
-
77954439868
-
MassBank: A public repository for sharing mass spectral data for life sciences
-
COI: 1:CAS:528:DC%2BC3cXovVCgsLg%3D, PID: 20623627
-
Horai, H., Arita, M., Kanaya, S., et al. (2010). MassBank: A public repository for sharing mass spectral data for life sciences. Journal of Mass Spectrometry, 45(7), 703–714.
-
(2010)
Journal of Mass Spectrometry
, vol.45
, Issue.7
, pp. 703-714
-
-
Horai, H.1
Arita, M.2
Kanaya, S.3
-
18
-
-
84888191935
-
Computational mass spectrometry for small-molecule fragmentation
-
COI: 1:CAS:528:DC%2BC3sXhvFyltr7J
-
Hufsky, F., Scheubert, K., & Böcker, S. (2014). Computational mass spectrometry for small-molecule fragmentation. Trends in Analytical Chemistry, 53, 41–48.
-
(2014)
Trends in Analytical Chemistry
, vol.53
, pp. 41-48
-
-
Hufsky, F.1
Scheubert, K.2
Böcker, S.3
-
19
-
-
33644874819
-
From genomics to chemical genomics: New developments in KEGG
-
COI: 1:CAS:528:DC%2BD28XisFyitw%3D%3D, PID: 16381885
-
Kanehisa, M., Goto, S., Hattori, M., et al. (2006). From genomics to chemical genomics: New developments in KEGG. Nucleic Acids Research, 34, D354–D357.
-
(2006)
Nucleic Acids Research
, vol.34
, pp. D354-D357
-
-
Kanehisa, M.1
Goto, S.2
Hattori, M.3
-
20
-
-
84864008587
-
In silico identification software (ISIS): A machine learning approach to tandem mass spectral identification of lipids
-
COI: 1:CAS:528:DC%2BC38XptF2htrY%3D, PID: 22592377
-
Kangas, L. J., Metz, T. O., Isaac, G., Schrom, B. T., Ginovska-Pangovska, B., Wang, L., et al. (2012). In silico identification software (ISIS): A machine learning approach to tandem mass spectral identification of lipids. Bioinformatics, 28(13), 1705–1713.
-
(2012)
Bioinformatics
, vol.28
, Issue.13
, pp. 1705-1713
-
-
Kangas, L.J.1
Metz, T.O.2
Isaac, G.3
Schrom, B.T.4
Ginovska-Pangovska, B.5
Wang, L.6
-
21
-
-
34347405493
-
Data processing for mass spectrometry-based metabolomics
-
COI: 1:CAS:528:DC%2BD2sXnsFylsb8%3D, PID: 17466315
-
Katajamaa, M., & Oresic, M. (2007). Data processing for mass spectrometry-based metabolomics. Journal of Chromatography A, 1158(1–2), 318–328.
-
(2007)
Journal of Chromatography A
, vol.1158
, Issue.1-2
, pp. 318-328
-
-
Katajamaa, M.1
Oresic, M.2
-
22
-
-
33846435744
-
CASE via MS: Ranking structure candidates by mass spectra
-
COI: 1:CAS:528:DC%2BD2sXit1GjtA%3D%3D
-
Kerber, A., Meringer, M., & Rücker, C. (2006). CASE via MS: Ranking structure candidates by mass spectra. Croatica Chemica Acta, 79(3), 449–464.
-
(2006)
Croatica Chemica Acta
, vol.79
, Issue.3
, pp. 449-464
-
-
Kerber, A.1
Meringer, M.2
Rücker, C.3
-
23
-
-
78650737804
-
Advances in structure elucidation of small molecules using mass spectrometry
-
PID: 21289855
-
Kind, T., & Fiehn, O. (2010). Advances in structure elucidation of small molecules using mass spectrometry. Bioanalytical Reviews, 2(1–4), 23–60.
-
(2010)
Bioanalytical Reviews
, vol.2
, Issue.1-4
, pp. 23-60
-
-
Kind, T.1
Fiehn, O.2
-
25
-
-
34547888313
-
Even-electron ions: A systematic study of the neutral species lost in the dissociation of quasi-molecular ions
-
COI: 1:CAS:528:DC%2BD2sXpsVGmsbg%3D
-
Levsen, K., Schiebel, H. M., et al. (2007). Even-electron ions: A systematic study of the neutral species lost in the dissociation of quasi-molecular ions. Journal of Mass Spectrometry (JMS), 42, 1024–1044.
-
(2007)
Journal of Mass Spectrometry (JMS)
, vol.42
, pp. 1024-1044
-
-
Levsen, K.1
Schiebel, H.M.2
-
26
-
-
0003659236
-
-
McGraw-Hill Book Company, New York:
-
Lindsay, R. K., Buchanan, B. G., Feigenbaum, E. A., & Lederberg, J. (1980). Applications of artificial intelligence for organic chemistry: The DENDRAL project. New York: McGraw-Hill Book Company.
-
(1980)
Applications of artificial intelligence for organic chemistry: The DENDRAL project
-
-
Lindsay, R.K.1
Buchanan, B.G.2
Feigenbaum, E.A.3
Lederberg, J.4
-
27
-
-
0141989734
-
PEAKS: Powerful software for peptide de novo sequencing by tandem mass spectrometry
-
COI: 1:CAS:528:DC%2BD3sXotlGnurs%3D, PID: 14558135
-
Ma, B., Zhang, K., Hendrie, C., Liang, C., et al. (2003). PEAKS: Powerful software for peptide de novo sequencing by tandem mass spectrometry. Rapid Communications in Mass Spectrometry, 17(20), 2337–2342.
-
(2003)
Rapid Communications in Mass Spectrometry
, vol.17
, Issue.20
, pp. 2337-2342
-
-
Ma, B.1
Zhang, K.2
Hendrie, C.3
Liang, C.4
-
29
-
-
70349125897
-
X-Rank: A robust algorithm for small molecule identification using tandem mass spectrometry
-
COI: 1:CAS:528:DC%2BD1MXhtVensrbO, PID: 19702277
-
Mylonas, R., Mauron, Y., Masselot, A., et al. (2009). X-Rank: A robust algorithm for small molecule identification using tandem mass spectrometry. Analytical Chemistry, 81(18), 7604–7610.
-
(2009)
Analytical Chemistry
, vol.81
, Issue.18
, pp. 7604-7610
-
-
Mylonas, R.1
Mauron, Y.2
Masselot, A.3
-
30
-
-
65649115837
-
On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm
-
Oberacher, H., Pavlic, M., Libiseller, K., et al. (2009). On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm. Journal of Mass Spectrometry (JMS), 44(4), 494–502.
-
(2009)
Journal of Mass Spectrometry (JMS)
, vol.44
, Issue.4
, pp. 494-502
-
-
Oberacher, H.1
Pavlic, M.2
Libiseller, K.3
-
31
-
-
21844457685
-
Fragmentation pathways of protonated peptides
-
COI: 1:CAS:528:DC%2BD2MXlvFShsLg%3D, PID: 15389847
-
Paizs, B., & Suhai, S. (2005). Fragmentation pathways of protonated peptides. Mass Spectrometry Reviews, 24(4), 508–548.
-
(2005)
Mass Spectrometry Reviews
, vol.24
, Issue.4
, pp. 508-548
-
-
Paizs, B.1
Suhai, S.2
-
32
-
-
0842285056
-
The interpretation of collision-induced dissociation tandem mass spectra of peptides
-
COI: 1:CAS:528:DyaK28Xis1ShsQ%3D%3D
-
Papayannopoulos, I. (1995). The interpretation of collision-induced dissociation tandem mass spectra of peptides. Mass Spectrometry Reviews, 14(April), 49–73.
-
(1995)
Mass Spectrometry Reviews
, vol.14
, Issue.April
, pp. 49-73
-
-
Papayannopoulos, I.1
-
33
-
-
0033434080
-
Probability-based protein identification by searching sequence databases using mass spectrometry data
-
COI: 1:CAS:528:DC%2BD3cXhtF2ntw%3D%3D, PID: 10612281
-
Perkins, D. N., Pappin, D. J. C., Creasy, D. M., & Cottrell, J. S. (1999). Probability-based protein identification by searching sequence databases using mass spectrometry data. Electrophoresis, 20, 3551–3567.
-
(1999)
Electrophoresis
, vol.20
, pp. 3551-3567
-
-
Perkins, D.N.1
Pappin, D.J.C.2
Creasy, D.M.3
Cottrell, J.S.4
-
34
-
-
84877343392
-
Computational mass spectrometry for small molecules
-
COI: 1:CAS:528:DC%2BC3sXot1Wmu70%3D, PID: 23453222
-
Scheubert, K., Hufsky, F., & Böcker, S. (2013). Computational mass spectrometry for small molecules. Journal of Cheminformatics, 5(1), 12.
-
(2013)
Journal of Cheminformatics
, vol.5
, Issue.1
, pp. 12
-
-
Scheubert, K.1
Hufsky, F.2
Böcker, S.3
-
35
-
-
32444432587
-
METLIN: A metabolite mass spectral database
-
COI: 1:CAS:528:DC%2BD2MXhtlSrtr%2FO, PID: 16404815
-
Smith, C. A., O’Maille, G., Want, E. J., et al. (2005). METLIN: A metabolite mass spectral database. Therapeutic Drug Monitoring, 27(6), 747–751.
-
(2005)
Therapeutic Drug Monitoring
, vol.27
, Issue.6
, pp. 747-751
-
-
Smith, C.A.1
O’Maille, G.2
Want, E.J.3
-
36
-
-
0000881748
-
Optimization and testing of mass spectral library search algorithms for compound identification
-
COI: 1:CAS:528:DyaK2MXhtFGhsLk%3D, PID: 24222034
-
Stein, S. E., & Scott, D. R. (1994). Optimization and testing of mass spectral library search algorithms for compound identification. Journal of the American Society for Mass Spectrometry, 5(9), 859–866.
-
(1994)
Journal of the American Society for Mass Spectrometry
, vol.5
, Issue.9
, pp. 859-866
-
-
Stein, S.E.1
Scott, D.R.2
-
37
-
-
34748888866
-
Proposed minimum reporting standards for chemical analysis
-
COI: 1:CAS:528:DC%2BD2sXhtFOntbvL, PID: 24039616
-
Sumner, L. W., Amberg, A., Barrett, D., et al. (2007). Proposed minimum reporting standards for chemical analysis. Metabolomics, 3, 211–221.
-
(2007)
Metabolomics
, vol.3
, pp. 211-221
-
-
Sumner, L.W.1
Amberg, A.2
Barrett, D.3
-
38
-
-
84866123900
-
An accelerated workflow for untargeted metabolomics using the METLIN database
-
COI: 1:CAS:528:DC%2BC38XhtlamtbnJ, PID: 22965049
-
Tautenhahn, R., Cho, K., Uritboonthai, W., et al. (2012). An accelerated workflow for untargeted metabolomics using the METLIN database. Nature Biotechnology, 30(9), 826–828.
-
(2012)
Nature Biotechnology
, vol.30
, Issue.9
, pp. 826-828
-
-
Tautenhahn, R.1
Cho, K.2
Uritboonthai, W.3
-
39
-
-
80051682403
-
Advances in metabolite identification
-
COI: 1:CAS:528:DC%2BC3MXhtVSnsrzM, PID: 21827274
-
Wishart, D. S. (2011). Advances in metabolite identification. Bioanalysis, 3(15), 1769–1782.
-
(2011)
Bioanalysis
, vol.3
, Issue.15
, pp. 1769-1782
-
-
Wishart, D.S.1
-
40
-
-
58149202163
-
HMDB: A knowledgebase for the human metabolome
-
COI: 1:CAS:528:DC%2BD1cXhsFejt7fO, PID: 18953024
-
Wishart, D. S., Knox, C., Guo, A. C., et al. (2009). HMDB: A knowledgebase for the human metabolome. Nucleic Acids Research, 37, D603–D610.
-
(2009)
Nucleic Acids Research
, vol.37
, pp. D603-D610
-
-
Wishart, D.S.1
Knox, C.2
Guo, A.C.3
-
41
-
-
84876148784
-
HMDB 3.0: The Human Metabolome Database in 2013
-
COI: 1:CAS:528:DC%2BC38XhvV2ktrnP, PID: 23161693
-
Wishart, D. S., Jewison, T., Guo, A. C., et al. (2013). HMDB 3.0: The Human Metabolome Database in 2013. Nucleic Acids Research, 41, D801–D807.
-
(2013)
Nucleic Acids Research
, vol.41
, pp. D801-D807
-
-
Wishart, D.S.1
Jewison, T.2
Guo, A.C.3
-
42
-
-
77952302069
-
In silico fragmentation for computer assisted identification of metabolite mass spectra
-
PID: 20307295
-
Wolf, S., Schmidt, S., Müller-Hannemann, M., & Neumann, S. (2010). In silico fragmentation for computer assisted identification of metabolite mass spectra. BMC Bioinformatics, 11, 148.
-
(2010)
BMC Bioinformatics
, vol.11
, pp. 148
-
-
Wolf, S.1
Schmidt, S.2
Müller-Hannemann, M.3
Neumann, S.4
|