-
1
-
-
0034959944
-
Combining genomics, metabolome analysis, and biochemical modelling to understand metabolic networks
-
O. Fiehn,. Combining genomics, metabolome analysis, and biochemical modelling to understand metabolic networks. Comparative Funct. Genom. 2001, 2, 155.
-
(2001)
Comparative Funct. Genom.
, vol.2
, pp. 155
-
-
Fiehn, O.1
-
2
-
-
0345701915
-
Construction and application of a mass spectral and retention time index database generated from plant GC/EI-TOF-MS metabolite profiles
-
C. Wagner, M. Sefkow, J. Kopka,. Construction and application of a mass spectral and retention time index database generated from plant GC/EI-TOF-MS metabolite profiles. Phytochemistry 2003, 62, 887.
-
(2003)
Phytochemistry
, vol.62
, pp. 887
-
-
Wagner, C.1
Sefkow, M.2
Kopka, J.3
-
3
-
-
79955563087
-
Mass spectrometry and informatics: Distribution of molecules in the PubChem database and general requirements for mass accuracy in surface analysis
-
F. M. Green, I. S. Gilmore, M. P. Seah,. Mass spectrometry and informatics: distribution of molecules in the PubChem database and general requirements for mass accuracy in surface analysis. Anal. Chem. 2011, 83, 3239.
-
(2011)
Anal. Chem.
, vol.83
, pp. 3239
-
-
Green, F.M.1
Gilmore, I.S.2
Seah, M.P.3
-
4
-
-
54949108677
-
PubChem: Integrated platform of small molecules and biological activities
-
E. E. Bolton, Y. Wang, P. A. Thiessen, S. H. Bryant,. PubChem: integrated platform of small molecules and biological activities. Annu. Rep. Comput. Chem. 2008, 4, 217.
-
(2008)
Annu. Rep. Comput. Chem.
, vol.4
, pp. 217
-
-
Bolton, E.E.1
Wang, Y.2
Thiessen, P.A.3
Bryant, S.H.4
-
5
-
-
33646754900
-
Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm
-
T. Kind, O. Fiehn,. Metabolomic database annotations via query of elemental compositions: mass accuracy is insufficient even at less than 1 ppm. BMC Bioinformatics 2006, 7, 234.
-
(2006)
BMC Bioinformatics
, vol.7
, pp. 234
-
-
Kind, T.1
Fiehn, O.2
-
6
-
-
0035253685
-
Estimating the precision of exact mass measurements on an orthogonal time-of-flight mass spectrometer
-
K. F. Blom,. Estimating the precision of exact mass measurements on an orthogonal time-of-flight mass spectrometer. Anal. Chem. 2001, 73, 715.
-
(2001)
Anal. Chem.
, vol.73
, pp. 715
-
-
Blom, K.F.1
-
7
-
-
1242316994
-
A fully automated method for accurate mass determination using high-performance liquid chromatography with a quadrupole/orthogonal acceleration time-of-flight mass spectrometer
-
M. Colombo, F. R. Sirtori, V. Rizzo,. A fully automated method for accurate mass determination using high-performance liquid chromatography with a quadrupole/orthogonal acceleration time-of-flight mass spectrometer. Rapid Commun. Mass Spectrom. 2004, 18, 511.
-
(2004)
Rapid Commun. Mass Spectrom.
, vol.18
, pp. 511
-
-
Colombo, M.1
Sirtori, F.R.2
Rizzo, V.3
-
8
-
-
0035356597
-
Accurate mass liquid chromatography/mass spectrometry on quadrupole orthogonal acceleration time-of-flight mass analyzers using switching between separate sample and reference sprays. 2. Applications using the dual-electrospray ion source
-
J. C. Wolff, C. Eckers, A. B. Sage, K. Giles, R. Bateman,. Accurate mass liquid chromatography/mass spectrometry on quadrupole orthogonal acceleration time-of-flight mass analyzers using switching between separate sample and reference sprays. 2. Applications using the dual-electrospray ion source. Anal. Chem. 2001, 73, 2605.
-
(2001)
Anal. Chem.
, vol.73
, pp. 2605
-
-
Wolff, J.C.1
Eckers, C.2
Sage, A.B.3
Giles, K.4
Bateman, R.5
-
9
-
-
0037685045
-
Investigations into the accuracy and precision obtainable on accurate mass measurements on a quadrupole orthogonal acceleration time-of-flight mass spectrometer using liquid chromatography as sample introduction
-
J.-C. Wolff, T. R. Fuentes, J. Taylor,. Investigations into the accuracy and precision obtainable on accurate mass measurements on a quadrupole orthogonal acceleration time-of-flight mass spectrometer using liquid chromatography as sample introduction. Rapid Commun. Mass Spectrom. 2003, 17, 1216.
-
(2003)
Rapid Commun. Mass Spectrom.
, vol.17
, pp. 1216
-
-
Wolff, J.-C.1
Fuentes, T.R.2
Taylor, J.3
-
10
-
-
43349100029
-
Accurate mass error correction in liquid chromatography time-of-flight mass spectrometry based metabolomics
-
V. V. Mihaleva, O. Vorst, C. Maliepaard, H. A. Verhoeven, R. C. H. Vos, R. D. Hall, R. C. H. J. van Ham,. Accurate mass error correction in liquid chromatography time-of-flight mass spectrometry based metabolomics. Metabolomics 2008, 4, 171.
-
(2008)
Metabolomics
, vol.4
, pp. 171
-
-
Mihaleva, V.V.1
Vorst, O.2
Maliepaard, C.3
Verhoeven, H.A.4
Vos, R.C.H.5
Hall, R.D.6
Van Ham, R.C.H.J.7
-
11
-
-
33645510278
-
Isotopic pattern and accurate mass determination in urine drug screening by liquid chromatography/time-of-flight mass spectrometry
-
S. Ojanperä, A. Pelander, M. Pelzing, I. Krebs, E. Vuori, I. Ojanperä,. Isotopic pattern and accurate mass determination in urine drug screening by liquid chromatography/time-of-flight mass spectrometry. Rapid Commun. Mass Spectrom. 2006, 20, 1161.
-
(2006)
Rapid Commun. Mass Spectrom.
, vol.20
, pp. 1161
-
-
Ojanperä, S.1
Pelander, A.2
Pelzing, M.3
Krebs, I.4
Vuori, E.5
Ojanperä, I.6
-
12
-
-
77958506191
-
MI-Pack: Increased confidence of metabolite identification in mass spectra by integrating accurate masses and metabolic pathways
-
R. J. M. Weber, M. R. Viant,. MI-Pack: Increased confidence of metabolite identification in mass spectra by integrating accurate masses and metabolic pathways. Chemometrics Intelligent Laboratory Systems 2010, 104, 75.
-
(2010)
Chemometrics Intelligent Laboratory Systems
, vol.104
, pp. 75
-
-
Weber, R.J.M.1
Viant, M.R.2
-
13
-
-
84874345577
-
Mass appeal: Metabolite identification in mass spectrometry-focused untargeted metabolomics
-
W. B. Dunn, A. Erban, R. J. M. Weber, D. J. Creek, M. Brown, R. Breitling, T. Hankemeier, R. Goodacre, S. Neumann, J. Kopka, M. R. Viant,. Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics. Metabolomics 2012, 9, 44.
-
(2012)
Metabolomics
, vol.9
, pp. 44
-
-
Dunn, W.B.1
Erban, A.2
Weber, R.J.M.3
Creek, D.J.4
Brown, M.5
Breitling, R.6
Hankemeier, T.7
Goodacre, R.8
Neumann, S.9
Kopka, J.10
Viant, M.R.11
-
14
-
-
33845535672
-
Mass measurement accuracy in analyses of highly complex mixtures based upon multidimensional recalibration
-
A. V. Tolmachev, M. E. Monroe, N. Jaitly, V. A. Petyuk, J. N. Adkins, R. D. Smith,. Mass measurement accuracy in analyses of highly complex mixtures based upon multidimensional recalibration. Anal. Chem. 2006, 78, 8374.
-
(2006)
Anal. Chem.
, vol.78
, pp. 8374
-
-
Tolmachev, A.V.1
Monroe, M.E.2
Jaitly, N.3
Petyuk, V.A.4
Adkins, J.N.5
Smith, R.D.6
-
15
-
-
55849122999
-
Increasing the mass accuracy of high-resolution LC-MS data using background ions: A case study on the LTQ-Orbitrap
-
R. A. Scheltema, A. Kamleh, D. Wildridge, C. Ebikeme, D. G. Watson, M. P. Barrett, R. C. Jansen, R. Breitling,. Increasing the mass accuracy of high-resolution LC-MS data using background ions: a case study on the LTQ-Orbitrap. Proteomics 2008, 8, 4647.
-
(2008)
Proteomics
, vol.8
, pp. 4647
-
-
Scheltema, R.A.1
Kamleh, A.2
Wildridge, D.3
Ebikeme, C.4
Watson, D.G.5
Barrett, M.P.6
Jansen, R.C.7
Breitling, R.8
-
16
-
-
84879345932
-
Iterative method for mass spectra recalibration via empirical estimation of the mass calibration function for Fourier transform mass spectrometry-based petroleomics
-
A. N. Kozhinov, K. O. Zhurov, Y. O. Tsybin,. Iterative method for mass spectra recalibration via empirical estimation of the mass calibration function for Fourier transform mass spectrometry-based petroleomics. Anal. Chem. 2013, 85, 6437.
-
(2013)
Anal. Chem.
, vol.85
, pp. 6437
-
-
Kozhinov, A.N.1
Zhurov, K.O.2
Tsybin, Y.O.3
-
17
-
-
84857781822
-
LC-MS based global metabolite profiling of grapes: Solvent extraction protocol optimisation
-
G. Theodoridis, H. Gika, P. Franceschi, L. Caputi, P. Arapitsas, M. Scholz, D. Masuero, R. Wehrens, U. Vrhovsek, F. Mattivi,. LC-MS based global metabolite profiling of grapes: solvent extraction protocol optimisation. Metabolomics 2011, 8, 175.
-
(2011)
Metabolomics
, vol.8
, pp. 175
-
-
Theodoridis, G.1
Gika, H.2
Franceschi, P.3
Caputi, L.4
Arapitsas, P.5
Scholz, M.6
Masuero, D.7
Wehrens, R.8
Vrhovsek, U.9
Mattivi, F.10
-
19
-
-
70649094360
-
Dual labeling of metabolites for metabolome analysis (DLEMMA): A new approach for the identification and relative quantification of metabolites by means of dual isotope labeling and liquid chromatography-mass spectrometry
-
L. Feldberg, I. Venger, S. Malitsky, I. Rogachev, A. Aharoni,. Dual labeling of metabolites for metabolome analysis (DLEMMA): A new approach for the identification and relative quantification of metabolites by means of dual isotope labeling and liquid chromatography-mass spectrometry. Anal. Chem. 2009, 81, 9257.
-
(2009)
Anal. Chem.
, vol.81
, pp. 9257
-
-
Feldberg, L.1
Venger, I.2
Malitsky, S.3
Rogachev, I.4
Aharoni, A.5
-
20
-
-
30144440914
-
Receiver operating characteristics curves and related decision measures: A tutorial
-
C. D. Brown, H. T. Davis,. Receiver operating characteristics curves and related decision measures: A tutorial. Chemometrics Intelligent Laboratory Systems 2006, 80, 24.
-
(2006)
Chemometrics Intelligent Laboratory Systems
, vol.80
, pp. 24
-
-
Brown, C.D.1
Davis, H.T.2
-
21
-
-
85153541204
-
-
Available: http://www.r-project.org.
-
-
-
-
22
-
-
32444446805
-
XCMS: Processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification
-
C. A. Smith, E. J. Want, G. O'Maille, R. Abagyan, G. Siuzdak,. XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification. Anal. Chem. 2006, 78, 779.
-
(2006)
Anal. Chem.
, vol.78
, pp. 779
-
-
Smith, C.A.1
Want, E.J.2
O'Maille, G.3
Abagyan, R.4
Siuzdak, G.5
-
23
-
-
84855402302
-
CAMERA: An integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets
-
C. Kuhl, R. Tautenhahn, C. Böttcher, T. R. Larson, S. Neumann,. CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets. Anal. Chem. 2012, 84, 283.
-
(2012)
Anal. Chem.
, vol.84
, pp. 283
-
-
Kuhl, C.1
Tautenhahn, R.2
Böttcher, C.3
Larson, T.R.4
Neumann, S.5
-
24
-
-
85153548035
-
Rdisop: Decomposition of isotopic patterns
-
A. Pervukhin, S. Neumann,. Rdisop: Decomposition of isotopic patterns. Bioconductor 2010.
-
(2010)
Bioconductor
-
-
Pervukhin, A.1
Neumann, S.2
-
25
-
-
45449097447
-
Fdrtool: A versatile R package for estimating local and tail area-based false discovery rates
-
K. Strimmer,. fdrtool: a versatile R package for estimating local and tail area-based false discovery rates. Bioinformatics (Oxford, England) 2008, 24, 1461.
-
(2008)
Bioinformatics (Oxford, England)
, vol.24
, pp. 1461
-
-
Strimmer, K.1
-
26
-
-
77958180413
-
Accurate mass measurement: Terminology and treatment of data
-
A. G. Brenton, A. R. Godfrey,. Accurate mass measurement: terminology and treatment of data. J. Am. Soc. Mass Spectrom. 2010, 21, 1821.
-
(2010)
J. Am. Soc. Mass Spectrom.
, vol.21
, pp. 1821
-
-
Brenton, A.G.1
Godfrey, A.R.2
|