-
1
-
-
33847768117
-
Towards the plant metabolome and beyond
-
DOI 10.1038/nrm2098, PII NRM2098
-
Last, R. L.; Jones, A. D.; Shachar-Hill, Y. Towards the plant metabolome and beyond Nat. Rev. Mol. Cell Biol. 2007, 8, 167-174 (Pubitemid 46432526)
-
(2007)
Nature Reviews Molecular Cell Biology
, vol.8
, Issue.2
, pp. 167-174
-
-
Last, R.L.1
Jones, A.D.2
Shachar-Hill, Y.3
-
2
-
-
0003830080
-
-
4th ed.; University Science Books: Sausalito, CA
-
McLafferty, F.; Turecek, F. Interpretation of Mass Spectra, 4th ed.; University Science Books: Sausalito, CA, 1993, 371 p.
-
(1993)
Interpretation of Mass Spectra
, pp. 371
-
-
McLafferty, F.1
Turecek, F.2
-
3
-
-
78650173423
-
Computational Mass Spectrometry for Metabolomics-A Review
-
Neumann, S.; Böcker, S. Computational Mass Spectrometry for Metabolomics-A Review Anal. Bioanal. Chem. 2010, 398, 2779-2788
-
(2010)
Anal. Bioanal. Chem.
, vol.398
, pp. 2779-2788
-
-
Neumann, S.1
Böcker, S.2
-
4
-
-
36348980985
-
Current progress in computational metabolomics
-
DOI 10.1093/bib/bbm030, Special Issue: Current Progress in Bioinformatics: 2007
-
Wishart, D. S. Current progress in computational metabolomics Briefings Bioinf. 2007, 8, 279-293 (Pubitemid 350142618)
-
(2007)
Briefings in Bioinformatics
, vol.8
, Issue.5
, pp. 279-293
-
-
Wishart, D.S.1
-
5
-
-
33646891524
-
Mathematical tools in analytical mass spectrometry
-
DOI 10.1007/s00216-006-0298-4
-
Meija, J. Mathematical tools in analytical mass spectrometry Anal. Bioanal. Chem. 2006, 385, 486-499 (Pubitemid 43787450)
-
(2006)
Analytical and Bioanalytical Chemistry
, vol.385
, Issue.3
, pp. 486-499
-
-
Meija, J.1
-
6
-
-
48749115768
-
Mass spectrometry for the identification of the discriminating signals from metabolomics: Current status and future trends
-
Werner, E.; Heilier, J.; Ducruix, C.; Ezan, E.; Junot, C.; Tabet, J. Mass spectrometry for the identification of the discriminating signals from metabolomics: current status and future trends J. Chromatogr., B 2008, 871, 143-163
-
(2008)
J. Chromatogr., B
, vol.871
, pp. 143-163
-
-
Werner, E.1
Heilier, J.2
Ducruix, C.3
Ezan, E.4
Junot, C.5
Tabet, J.6
-
7
-
-
65649117746
-
On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. results of an Austrian multicenter study
-
Oberacher, H.; Pavlic, M.; Libiseller, K.; Schubert, B.; Sulyok, M.; Schuhmacher, R.; Csaszar, E.; Köfeler, H. C. On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. results of an Austrian multicenter study J. Mass Spectrom. 2009, 44, 485-493
-
(2009)
J. Mass Spectrom.
, vol.44
, pp. 485-493
-
-
Oberacher, H.1
Pavlic, M.2
Libiseller, K.3
Schubert, B.4
Sulyok, M.5
Schuhmacher, R.6
Csaszar, E.7
Köfeler, H.C.8
-
8
-
-
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.; Schubert, B.; Sulyok, M.; Schuhmacher, R.; Csaszar, E.; Köfeler, H. C. On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. optimization and characterization of the search algorithm J. Mass Spectrom. 2009, 44, 494-502
-
(2009)
J. Mass Spectrom.
, vol.44
, pp. 494-502
-
-
Oberacher, H.1
Pavlic, M.2
Libiseller, K.3
Schubert, B.4
Sulyok, M.5
Schuhmacher, R.6
Csaszar, E.7
Köfeler, H.C.8
-
9
-
-
46749093781
-
Towards a universal product ion mass spectral library - Reproducibility of product ion spectra across eleven different mass spectrometers
-
DOI 10.1002/rcm.3545
-
Hopley, C.; Bristow, T.; Lubben, A.; Simpson, A.; Bull, E.; Klagkou, K.; Herniman, J.; Langley, J. Towards a universal product ion mass spectral library-reproducibility of product ion spectra across eleven different mass spectrometers Rapid Commun. Mass Spectrom. 2008, 22, 1779-1786 (Pubitemid 351947742)
-
(2008)
Rapid Communications in Mass Spectrometry
, vol.22
, Issue.12
, pp. 1779-1786
-
-
Hopley, C.1
Bristow, T.2
Lubben, A.3
Simpson, A.4
Bull, E.5
Klagkou, K.6
Herniman, J.7
Langley, J.8
-
10
-
-
49049121462
-
Mass spectral metabonomics beyond elemental formula: Chemical database querying by matching experimental with computational fragmentation spectra
-
Hill, D. W.; Kertesz, T. M.; Fontaine, D.; Friedman, R.; Grant, D. F. Mass spectral metabonomics beyond elemental formula: Chemical database querying by matching experimental with computational fragmentation spectra Anal. Chem. 2008, 80, 5574-5582
-
(2008)
Anal. Chem.
, vol.80
, pp. 5574-5582
-
-
Hill, D.W.1
Kertesz, T.M.2
Fontaine, D.3
Friedman, R.4
Grant, D.F.5
-
11
-
-
60549107218
-
In silico methods for predicting metabolism and mass fragmentation applied to quetiapine in liquid chromatography/time-of-flight mass spectrometry urine drug screening
-
Pelander, A.; Tyrkkö, E.; Ojanperä, I. In silico methods for predicting metabolism and mass fragmentation applied to quetiapine in liquid chromatography/time-of-flight mass spectrometry urine drug screening Rapid Commun. Mass Spectrom. 2009, 23, 506-514
-
(2009)
Rapid Commun. Mass Spectrom.
, vol.23
, pp. 506-514
-
-
Pelander, A.1
Tyrkkö, E.2
Ojanperä, I.3
-
12
-
-
56149101337
-
FiD: A software for ab initio structural identification of product ions from tandem mass spectrometric data
-
Heinonen, M.; Rantanen, A.; Mielikäinen, T.; Kokkonen, J.; Kiuru, J.; Ketola, R. A.; Rousu, J. FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric data Rapid Commun. Mass Spectrom. 2008, 22, 043-3052
-
(2008)
Rapid Commun. Mass Spectrom.
, vol.22
, pp. 043-3052
-
-
Heinonen, M.1
Rantanen, A.2
Mielikäinen, T.3
Kokkonen, J.4
Kiuru, J.5
Ketola, R.A.6
Rousu, J.7
-
13
-
-
60649112635
-
Determination of Ion Structures in Structurally Related Compounds Using Precursor Ion Fingerprinting
-
Sheldon, M. T.; Mistrik, R.; Croley, T. R. Determination of Ion Structures in Structurally Related Compounds Using Precursor Ion Fingerprinting J. Am. Soc. Mass Spectrom. 2009, 20, 370-376
-
(2009)
J. Am. Soc. Mass Spectrom.
, vol.20
, pp. 370-376
-
-
Sheldon, M.T.1
Mistrik, R.2
Croley, T.R.3
-
14
-
-
34250702156
-
Revisiting the ancient concept of botanical therapeutics
-
DOI 10.1038/nchembio0707-360, PII NCHEMBIO0707360
-
Schmidt, B. M.; Ribnicky, D. M.; Lipsky, P. E.; Raskin, I. Revisiting the ancient concept of botanical therapeutics Nat. Chem. Biol. 2007, 3, 360-366 (Pubitemid 46956331)
-
(2007)
Nature Chemical Biology
, vol.3
, Issue.7
, pp. 360-366
-
-
Schmidt, B.M.1
Ribnicky, D.M.2
Lipsky, P.E.3
Raskin, I.4
-
15
-
-
49549101405
-
Towards de novo identification of metabolites by analyzing tandem mass spectra
-
Proc. of European Conference on Computational Biology (ECCB 2008)
-
Böcker, S.; Rasche, F. Towards de novo identification of metabolites by analyzing tandem mass spectra Bioinformatics 2008, 24, I49-I55, Proc. of European Conference on Computational Biology (ECCB 2008)
-
(2008)
Bioinformatics
, vol.24
-
-
Böcker, S.1
Rasche, F.2
-
16
-
-
34247163207
-
Seven golden rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
-
Kind, T.; Fiehn, O. Seven golden rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry BMC Bioinf. 2007, 8, 105
-
(2007)
BMC Bioinf.
, vol.8
, pp. 105
-
-
Kind, T.1
Fiehn, O.2
-
17
-
-
58349086772
-
SIRIUS: Decomposing isotope patterns for metabolite identification
-
Böcker, S.; Letzel, M.; Lipták, Zs.; Pervukhin, A. SIRIUS: Decomposing isotope patterns for metabolite identification Bioinformatics 2009, 25, 218-224
-
(2009)
Bioinformatics
, vol.25
, pp. 218-224
-
-
Böcker, S.1
Letzel, M.2
Lipták, Zs.3
Pervukhin, A.4
-
18
-
-
60149097657
-
Probabilistic assignment of formulas to mass peaks in metabolomics experiments
-
Rogers, S.; Scheltema, R. A.; Girolami, M.; Breitling, R. Probabilistic assignment of formulas to mass peaks in metabolomics experiments Bioinformatics 2009, 25, 512-518
-
(2009)
Bioinformatics
, vol.25
, pp. 512-518
-
-
Rogers, S.1
Scheltema, R.A.2
Girolami, M.3
Breitling, R.4
-
19
-
-
0034213595
-
ProFound: An expert system for protein identification using mass spectrometric peptide mapping information
-
DOI 10.1021/ac991363o
-
Zhang, W.; Chait, B. T. ProFound: an expert system for protein identification using mass spectrometric peptide mapping information Anal. Chem. 2000, 72, 2482-2489 (Pubitemid 30395651)
-
(2000)
Analytical Chemistry
, vol.72
, Issue.11
, pp. 2482-2489
-
-
Zhang, W.1
Chait, B.T.2
-
20
-
-
5844235474
-
Partitions and Their Representative Graphs
-
Senior, J. Partitions and Their Representative Graphs Am. J. Math. 1951, 73, 663-689
-
(1951)
Am. J. Math.
, vol.73
, pp. 663-689
-
-
Senior, J.1
-
21
-
-
34147173417
-
On the proper use of mass accuracy in proteomics
-
DOI 10.1074/mcp.M600380-MCP200
-
Zubarev, R.; Mann, M. On the proper use of mass accuracy in proteomics Mol. Cell. Proteomics 2007, 6, 377-381 (Pubitemid 46554535)
-
(2007)
Molecular and Cellular Proteomics
, vol.6
, Issue.3
, pp. 377-381
-
-
Zubarev, R.1
Mann, M.2
-
22
-
-
33750743755
-
Robust algorithm for alignment of liquid chromatography-mass spectrometry analyses in an accurate mass and time tag data analysis pipeline
-
DOI 10.1021/ac052197p
-
Jaitly, N.; Monroe, M. E.; Petyuk, V. A.; Clauss, T. R. W.; Adkins, J. N.; Smith, R. D. Robust algorithm for alignment of liquid chromatography-mass spectrometry analyses in an accurate mass and time tag data analysis pipeline Anal. Chem. 2006, 78, 7397-7409 (Pubitemid 44707644)
-
(2006)
Analytical Chemistry
, vol.78
, Issue.21
, pp. 7397-7409
-
-
Jaitly, N.1
Monroe, M.E.2
Petyuk, V.A.3
Clauss, T.R.W.4
Adkins, J.N.5
Smith, R.D.6
-
23
-
-
33745004837
-
Automatic determination of O-glycan structure from fragmentation spectra
-
DOI 10.1021/pr060035j
-
Goldberg, D.; Bern, M.; Li, B.; Lebrilla, C. B. Automatic determination of O-glycan structure from fragmentation spectra J. Proteome Res. 2006, 5, 1429-1434 (Pubitemid 43865812)
-
(2006)
Journal of Proteome Research
, vol.5
, Issue.6
, pp. 1429-1434
-
-
Goldberg, D.1
Bern, M.2
Li, B.3
Lebrilla, C.B.4
-
24
-
-
84981632113
-
The Steiner problem in graphs
-
Dreyfus, S. E.; Wagner, R. A. The Steiner problem in graphs Networks 1972, 1, 195-207
-
(1972)
Networks
, vol.1
, pp. 195-207
-
-
Dreyfus, S.E.1
Wagner, R.A.2
-
25
-
-
33746335673
-
Fragmentations of protonated arginine, lysine and their methylated derivatives: Concomitant losses of carbon monoxide or carbon dioxide and an amine
-
DOI 10.1021/jp055426k
-
Shek, P. Y. I.; Zhao, J.; Ke, Y.; Siu, K. W. M.; Hopkinson, A. C. Fragmentations of protonated arginine, lysine and their methylated derivatives: Concomitant losses of carbon monoxide or carbon dioxide and an amine J. Phys. Chem. A 2006, 110, 8282-8296 (Pubitemid 44115503)
-
(2006)
Journal of Physical Chemistry A
, vol.110
, Issue.27
, pp. 8282-8296
-
-
Shek, P.Y.I.1
Zhao, J.2
Ke, Y.3
Siu, K.W.M.4
Hopkinson, A.C.5
-
26
-
-
60149102144
-
Use of diagnostic neutral losses for structural information on unknown aromatic metabolites: An experimental and theoretical study
-
Bourcier, S.; Hoppilliard, Y. Use of diagnostic neutral losses for structural information on unknown aromatic metabolites: an experimental and theoretical study Rapid Commun. Mass Spectrom. 2009, 23, 93-103
-
(2009)
Rapid Commun. Mass Spectrom.
, vol.23
, pp. 93-103
-
-
Bourcier, S.1
Hoppilliard, Y.2
-
27
-
-
77953340995
-
Basic rules for the interpretation of atmospheric pressure ionization mass spectra of small molecules
-
Holčapek, M.; Jirásko, R.; Lísa, M. Basic rules for the interpretation of atmospheric pressure ionization mass spectra of small molecules J. Chromatogr., A 2010, 1217, 3908-3921
-
(2010)
J. Chromatogr., A
, vol.1217
, pp. 3908-3921
-
-
Holčapek, M.1
Jirásko, R.2
Lísa, M.3
-
28
-
-
0442307978
-
A fragmentation study of kaempferol using electrospray quadrupole time-of-flight mass spectrometry at high mass resolution
-
March, R. E.; Miao, X.-S. A fragmentation study of kaempferol using electrospray quadrupole time-of-flight mass spectrometry at high mass resolution Int. J. Mass Spectrom. 2004, 231, 157-167
-
(2004)
Int. J. Mass Spectrom.
, vol.231
, pp. 157-167
-
-
March, R.E.1
Miao, X.-S.2
-
29
-
-
0027912455
-
Kaikoura tree theorems: Computing the maximum agreement subtree
-
Steel, M. A.; Warnow, T. J. Kaikoura tree theorems: Computing the maximum agreement subtree Inform. Process. Lett. 1993, 48, 77-82
-
(1993)
Inform. Process. Lett.
, vol.48
, pp. 77-82
-
-
Steel, M.A.1
Warnow, T.J.2
-
30
-
-
78650186960
-
Mass spectrometry-based technologies for high-throughput metabolomics
-
Han, J.; Datla, R.; Chan, S.; Borchers, C. H. Mass spectrometry-based technologies for high-throughput metabolomics Bioanalysis 2009, 1, 1665-1684
-
(2009)
Bioanalysis
, vol.1
, pp. 1665-1684
-
-
Han, J.1
Datla, R.2
Chan, S.3
Borchers, C.H.4
-
31
-
-
45249123879
-
Structural diversity of organic chemistry. A scaffold analysis of the CAS Registry
-
DOI 10.1021/jo8001276
-
Lipkus, A. H.; Yuan, Q.; Lucas, K. A.; Funk, S. A.; Bartelt, W. F., III; Schenck, R. J.; Trippe, A. J. Structural Diversity of Organic Chemistry. A Scaffold Analysis of the CAS Registry J. Org. Chem. 2008, 73, 4443-4451 (Pubitemid 351842458)
-
(2008)
Journal of Organic Chemistry
, vol.73
, Issue.12
, pp. 4443-4451
-
-
Lipkus, A.H.1
Yuan, Q.2
Lucas, K.A.3
Funk, S.A.4
Bartelt III, W.F.5
Schenck, R.J.6
Trippe, A.J.7
-
32
-
-
69549111027
-
50: Quantifying collision induced dissociation energy for small molecule characterization and identification
-
50: quantifying collision induced dissociation energy for small molecule characterization and identification J. Am. Soc. Mass Spectrom. 2009, 20, 1759-1767
-
(2009)
J. Am. Soc. Mass Spectrom.
, vol.20
, pp. 1759-1767
-
-
Kertesz, T.M.1
Hall, L.H.2
Hill, D.W.3
Grant, D.F.4
|