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bworley.bib
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% accounts of chemical research ==============================================
@article{hoch:acr2014,
title = {{Nonuniform Sampling and Maximum Entropy Reconstruction in
Multidimensional NMR}},
author = {Hoch, J. C. and
Maciejewski, M. W. and
Mobli, M. and
Schuyler, A. D. and
Stern, A. S.},
journal = {Accounts of Chemical Research},
volume = {47},
number = {2},
year = {2014},
pages = {708--717}
}
% acs chemical biology =======================================================
@article{vinayavekhin:acscb2010,
title = {{Exploring Disease through Metabolomics}},
author = {Vinayavekhin, Nawaporn and
Homan, Edwin A. and
Saghatelian, Alan},
journal = {ACS Chemical Biology},
volume = {5},
number = {1},
year = {2010},
pages = {91--103}
}
@article{halouska:acscb2012,
title = {{Predicting the in vivo Mechanism of Action for Drug Leads
Using NMR Metabolomics}},
author = {Halouska, S. and
Fenton, R. J. and
Barletta, R. G. and
Powers, R.},
journal = {ACS Chemical Biology},
volume = {7},
number = {1},
year = {2012},
pages = {166--171}
}
@article{worley:acscb2014,
title = {{MVAPACK: A Complete Data Handling Package for NMR Metabolomics}},
author = {Worley, Bradley and
Powers, Robert},
journal = {ACS Chemical Biology},
volume = {9},
number = {5},
year = {2014},
pages = {1138--1144}
}
@article{lei:acscb2014,
title = {{Alterations in Energy/Redox Metabolism Induced by Mitochondrial
and Environmental Toxins: A Specific Role for Glucose-6-Phosphate
Dehydrogenase and the Pentose Phosphate Pathway in Paraquat
Toxicity}},
author = {Lei, Shulei and
Zavala-Flores, Laura and
Garcia-Garcia, Aracely and
Nandakumar, Renu and
Huang, Yuting and
Madayiputhiya, Nadakumar and
Stanton, Robert C. and
Dodds, Eric D. and
Powers, Robert and
Franco, Rodrigo},
journal = {ACS Chemical Biology},
volume = {9},
number = {9},
year = {2014},
pages = {2032--2048}
}
% acs combinatorial science ==================================================
@article{viswanadhan:acsccc2011,
title = {{Atom Type Preferences, Structural Diversity, and Property
Profiles of Known Drugs, Leads, and Nondrugs: A Comparative
Assessment}},
author = {Viswanadhan, Vellarkad N. and
Rajesh, Hariharan and
Balaji, Vitukudi N.},
journal = {ACS Combinatorial Science},
volume = {13},
number = {3},
year = {2011},
pages = {327--336}
}
% acta crystallographica =====================================================
@article{kearsley:acryst1989,
title = {{On the orthogonal transformation used for structural
comparisons}},
author = {Kearsley, S. K.},
journal = {Acta Crystallographica},
volume = {A45},
year = {1989},
pages = {208--210}
}
@article{krissinel:acryst2004,
title = {{Secondary-structure matching (SSM), a new tool for fast
protein structure alignment in three dimensions}},
author = {Krissinel, E. and
Henrick, K.},
journal = {Acta Crystallographica},
volume = {60},
number = {12 I},
year = {2004},
pages = {2256--2268}
}
@article{theobald:acryst2005,
title = {{Rapid calculation of RMSDs using a quaternion-based
characteristic polynomial}},
author = {Theobald, Douglas L.},
journal = {Acta Crystallographica},
volume = {61},
number = {4},
year = {2005},
pages = {478--480}
}
% advances in protein chemistry ==============================================
@article{kauzmann:apc1959,
title = {{Some factors in the interpretation of protein denaturation}},
author = {W. Kauzmann},
journal = {Advances in Protein Chemistry},
volume = {14},
year = {1959},
pages = {1--63}
}
% american journal of clinical nutrition =====================================
@article{gibney:ajcn2005,
title = {{Metabolomics in human nutrition: Opportunities and challenges}},
author = {Gibney, Michael J. and
Walsh, Marianne and
Brennan, Lorraine and
Roche, Helen M. and
German, Bruce and
van, Ommen Ben},
journal = {American Journal of Clinical Nutrition},
volume = {82},
number = {3},
year = {2005},
pages = {497--503}
}
% american journal of physics ================================================
@article{dehmelt:ajp1954,
title = {{Nuclear Quadrupole Resonance}},
author = {Dehmelt, H. G.},
journal = {American Journal of Physics},
volume = {22},
number = {3},
year = {1954},
pages = {110}
}
% analyst ====================================================================
@article{dunn:analyst2005,
title = {{Measuring the metabolome: current analytical technologies}},
author = {Dunn, W. B. and
Bailey, N. J. and
Johnson, H. E.},
journal = {Analyst},
volume = {130},
number = {5},
year = {2005},
pages = {606--25}
}
@article{ellis:analyst2006,
title = {{Metabolic fingerprinting in disease diagnosis: biomedical
applications of infrared and Raman spectroscopy}},
author = {Ellis, D. I. and
Goodacre, R.},
journal = {Analyst},
volume = {131},
number = {8},
year = {2006},
pages = {875--885}
}
@article{lin:analyst2010,
title = {{Direct infusion mass spectrometry or liquid chromatography
mass spectrometry for human metabonomics? A serum
metabonomic study of kidney cancer}},
author = {Lin, Lin and
Yu, Quan and
Yan, Xiaomei and
Hang, Wei and
Zheng, Jiaxin and
Xing, Jinchun and
Huang, Benli},
journal = {Analyst},
volume = {135},
number = {11},
year = {2010},
pages = {2970}
}
@article{jung:analyst2011,
title = {{Characterization of dandelion species using \hnmr{} NMR- and
GC-MS-based metabolite profiling}},
author = {Jung, Young-Ae and
Ahn, Yun-Gyong and
Kim, Ho-Kyoung and
Moon, Byeong-Cheol and
Lee, A. Yeong and
Ryu, Do-Hyun and
Hwang, Geum-Sook},
journal = {Analyst},
volume = {136},
year = {2011},
pages = {4222--4231}
}
% analytica chimica acta =====================================================
@article{siegel:aca1981,
title = {{The Use of the Modified Simplex-Method for Automatic Phase
Correction in Fourier-Transform Nuclear Magnetic-Resonance
Spectroscopy}},
author = {Siegel, M. M.},
journal = {Analytica Chimica Acta},
volume = {5},
number = {1},
year = {1981},
pages = {103--108}
}
@article{geladi:aca1986,
title = {{Partial Least-Squares Regression: A Tutorial}},
author = {Geladi, P. and
Kowalski, B. R.},
journal = {Analytica Chimica Acta},
volume = {185},
year = {1986},
pages = {1--17}
}
@article{dejuan:aca1997,
title = {{Assessment of new constraints applied to the alternating
least squares method}},
author = {{de Juan}, A. and
{Vander Heyden}, Y. and
Tauler, R. and
Massart, D. L.},
journal = {Analytica Chimica Acta},
volume = {346},
number = {3},
year = {1997},
pages = {307--318}
}
@article{guo:aca1999,
title = {{The robust normal variate transform for pattern recognition
with near-infrared data}},
author = {Guo, Q. and
Wu, W. and
Massart, D. L.},
journal = {Analytica Chimica Acta},
volume = {382},
number = {1-2},
year = {1999},
pages = {87--103}
}
@article{elipe:aca2003,
title = {{Advantages and disadvantages of nuclear magnetic resonance
spectroscopy as a hyphenated technique}},
author = {{Silva Elipe}, Maria Victoria},
journal = {Analytica Chimica Acta},
volume = {497},
number = {1-2},
year = {2003},
pages = {1--25}
}
@article{forshed:aca2003,
title = {{Peak alignment of NMR signals by means of a genetic algorithm}},
author = {Forshed, Jenny and
Schuppe-Koistinen, Ina and
Jacobsson, Sven P.},
journal = {Analytica Chimica Acta},
volume = {487},
number = {2},
year = {2003},
pages = {189--199}
}
@article{keun:aca2003,
title = {{Improved analysis of multivariate data by variable stability
scaling: application to NMR-based metabolic profiling}},
author = {Keun, H. C. and
Ebbels, T. M. D. and
Antti, H. and
Bollard, M. E. and
Beckonert, O. and
Holmes, E. and
Lindon, J. C. and
Nicholson, J. K.},
journal = {Analytica Chimica Acta},
volume = {490},
number = {1-2},
year = {2003},
pages = {265--276}
}
@article{madsen:aca2010,
title = {{Chemometrics in metabolomics—A review in human disease diagnosis}},
author = {Madsen, Rasmus and
Lundstedt, Torbjorn and
Trygg, Johan},
journal = {Analytica Chimica Acta},
volume = {659},
number = {1-2},
year = {2010},
pages = {23--33}
}
@article{peng:aca2010,
title = {{Asymmetric least squares for multiple spectra baseline
correction}},
author = {Peng, Jiangtao and
Peng, Silong and
Jiang, An and
Wei, Jiping and
Li, Changwen and
Tan, Jie},
journal = {Analytica Chimica Acta},
volume = {683},
number = {1},
year = {2010},
pages = {63--68}
}
@article{beneduci:aca2011,
title = {{Highly routinely reproducible alignment of \hnmr{} NMR spectral
peaks of metabolites in huge sets of urines}},
author = {Beneduci, A. and
Chidichimo, G. and
Dardo, G. and
Pontoni, G.},
journal = {Analytica Chimica Acta},
volume = {685},
number = {2},
year = {2011},
pages = {186--195}
}
@article{gu:aca2011,
title = {{Principal component directed partial least squares analysis
for combining nuclear magnetic resonance and mass
spectrometry data in metabolomics: Application to the
detection of breast cancer}},
author = {Gu, Haiwei and
Pan, Zhengzheng and
Xi, Bowei and
Asiago, Vincent and
Musselman, Brian and
Raftery, Daniel},
journal = {Analytica Chimica Acta},
volume = {686},
number = {1-2},
year = {2011},
pages = {57--63}
}
@article{smolinska:aca2012,
title = {{NMR and pattern recognition methods in metabolomics: From
data acquisition to biomarker discovery: A review}},
author = {Smolinska, Agnieszka and
Blanchet, Lionel and
Buydens, Lutgarde M. C. and
Wijmenga, Sybren S.},
journal = {Analytica Chimica Acta},
volume = {750},
year = {2012},
pages = {82--97}
}
@article{boccard:aca2013,
title = {{A consensus orthogonal partial least squares discriminant
analysis (OPLS-DA) strategy for multiblock Omics data fusion}},
author = {Boccard, Julien and
Rutledge, Douglas N.},
journal = {Analytica Chimica Acta},
volume = {769},
year = {2013},
pages = {30--39}
}
@article{lofstedt:aca2013,
title = {{Global, local and unique decompositions in OnPLS for
multiblock data analysis}},
author = {Lofstedt, Tommy and
Hoffman, Daniel and
Trygg, Johan},
journal = {Analytica Chimica Acta},
volume = {791},
year = {2013},
pages = {13--24}
}
@article{gromski:aca2015,
title = {{A tutorial review: Metabolomics and partial least squares
discriminant analysis -- a marriage of convenience or a
shotgun wedding}},
author = {Gromski, Piotr S. and
Muhamadali, Howbeer and
Ellis, David I. and
Xu, Yun and
Correa, Elon and
Turner, Michael L. and
Goodacre, Royston},
journal = {Analytica Chimica Acta},
volume = {879},
year = {2015},
pages = {10--23}
}
@article{worley:aca2015,
title = {{PCA as a predictor of OPLS-DA model reliability}},
author = {Worley, Bradley and
Powers, Robert},
journal = {Analytica Chimica Acta},
year = {2015}
}
% analytical and bioanalytical chemistry =====================================
@article{pan:abc2007,
title = {{Comparing and combining NMR spectroscopy and mass
spectrometry in metabolomics}},
author = {Pan, Zhengzheng and
Raftery, Daniel},
journal = {Analytical and Bioanaytical Chemistry},
volume = {387},
number = {2},
year = {2007},
pages = {525--527}
}
@article{csenki:abc2007,
title = {{Proof of principle of a generalized fuzzy Hough transform
approach to peak alignment of one-dimensional \hnmr{} NMR data}},
author = {Csenki, Leonard and
Alm, Erik and
Torgrip, Ralf J. O. and
Aaberg, K. Magnus and
Nord, Lars I. and
Schuppe-Koistinen, Ina and
Lindberg, Johan},
journal = {Analytical and Bioanaytical Chemistry},
volume = {389},
number = {3},
year = {2007},
pages = {875--885}
}
@article{aberg:abc2009,
title = {{The correspondence problem for metabonomics datasets}},
author = {Aberg, K. M. and
Alm, E. and
Torgrip, R. J.},
journal = {Analytical and Bioanalytical Chemistry},
volume = {394},
number = {1},
year = {2009},
pages = {151--162}
}
@article{vuckovic:abc2012,
title = {{Current trends and challenges in sample preparation for
global metabolomics using liquid chromatography-mass
spectrometry}},
author = {Vuckovic, Dajana},
journal = {Analytical and Bioanaytical Chemistry},
volume = {403},
number = {6},
year = {2012},
pages = {1523--1548}
}
@article{huang:abc2013,
title = {{Discovery of safety biomarkers for realgar in rat urine
using UFLC-IT-TOF/MS and \hnmr{} NMR based metabolomics}},
author = {Huang, Yin and
Tian, Yuan and
Li, Geng and
Li, Yuanyuan and
Yin, Xinjuan and
Peng, Can and
Xu, Fengguo and
Zhang, Zunjian},
journal = {Analytical and Bioanaytical Chemistry},
volume = {405},
year = {2013},
pages = {4811--4822}
}
@article{kaplan:abc2013,
title = {{Neuronal metabolomics by ion mobility mass spectrometry:
cocaine effects on glucose and selected biogenic amine
metabolites in the frontal cortex, striatum, and thalamus of
the rat}},
author = {Kaplan, Kimberly A. and
Chiu, Veronica M. and
Lukus, Peter A. and
Zhang, Xing and
Siems, William F. and
Schenk, James O. and
Hill, Herbert H.},
journal = {Analytical and Bioanalytical Chemistry},
volume = {405},
number = {6},
year = {2013},
pages = {1959--1968}
}
@article{xu:abc2013,
title = {{Integrating multiple analytical platforms and chemometrics
for comprehensive metabolic profiling: application to meat
spoilage detection}},
author = {Xu, Yun and
Correa, Elon and
Goodacre, Royston},
journal = {Analytical and Bioanaytical Chemistry},
volume = {405},
number = {15},
year = {2013},
pages = {5063--5074}
}
% analytical biochemistry ====================================================
@article{pelton:abio2000,
title = {{Spectroscopic methods for analysis of protein secondary
structure}},
author = {Pelton, J T and
McLean, L R},
journal = {Analytical Biochemistry},
volume = {277},
number = {2},
year = {2000},
pages = {167--176}
}
@article{wang:abio2003,
title = {{Spectral editing and pattern recognition methods applied to
high-resolution magic-angle spinning \hnmr{} nuclear magnetic
resonance spectroscopy of liver tissues}},
author = {Wang, Yulan and
Bollard, Mary E. and
Keun, Hector and
Antti, Henrik and
Beckonert, Olaf and
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improve detection of small metabolites in blood plasma}},
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@article{aranibar:abio2006,
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@article{wu:abio2008,
title = {{High-throughput tissue extraction protocol for NMR- and
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author = {Wu, Huifeng and
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@article{sun:abio2009,
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Aconitum alkaloids using nuclear magnetic resonance and gas
chromatography/time-of-flight mass spectrometry}},
author = {Sun, Bo and
Li, Ling and
Wu, Shengming and
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@article{werth:abio2010,
title = {{Analysis of metabolomic PCA data using tree diagrams}},
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@article{worley:abio2013,
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% analytical chemistry =======================================================
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@article{eilers:anchem2003,
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pages = {3631--3636}
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@article{eads:anchem2004,
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Morrall, Stephen W.},
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pages = {1738--1745}
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@article{stoyanova:anchem2004,
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volume = {76},
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@article{cloarec:anchem2005a,
title = {{Evaluation of the orthogonal projection on latent structure
model limitations caused by chemical shift variability and
improved visualization of biomarker changes in \hnmr{} NMR
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Dumas, M. E. and
Trygg, J. and
Craig, A. and
Barton, R. H. and
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}
@article{cloarec:anchem2005b,
title = {{Statistical total correlation spectroscopy: An exploratory
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author = {Cloarec, O. and
Dumas, M. E. and
Craig, A. and
Barton, R. H. and
Trygg, J. and
Hudson, J. and
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volume = {77},
number = {5},
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@article{crockford:anchem2005,
title = {{Curve-fitting method for direct quantitation of compounds
in complex biological mixtures using \hnmr{} NMR: Application in
metabonomic toxicology studies}},
author = {Crockford, D. J. and
Keun, H. C. and
Smith, L. M. and
Holmes, E. and
Nicholson, J. K.},
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volume = {77},
number = {14},
year = {2005},
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@article{sandusky:anchem2005,
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the metabonomic analysis of biofluid mixtures: application
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journal = {Analytical Chemistry},
volume = {77},
number = {23},
year = {2005},
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@article{smilde:anchem2005,
title = {{Fusion of mass spectrometry-based metabolomics data}},
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volume = {77},
number = {20},
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}
@article{wang:anchem2005,
title = {{Plasma Phospholipid Metabolic Profiling and Biomarkers of
Type 2 Diabetes Mellitus Based on High-Performance Liquid
Chromatography/Electrospray Mass Spectrometry and
Multivariate Statistical Analysis}},
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Kong, Hongwei and
Guan, Yufeng and
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Gu, Jianren and
Yang, Shengli and
Xu, Guowang},
journal = {Analytical Chemistry},
volume = {77},
year = {2005},
pages = {4108--4116}
}
@article{dieterle:anchem2006,
title = {{Probabilistic quotient normalization as robust method to
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Senn, H.},
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volume = {78},
number = {13},
year = {2006},
pages = {4281--4290}
}
@article{craig:anchem2006,
title = {{Scaling and normalization effects in NMR spectroscopic
metabonomic data sets}},
author = {Craig, Andrew and
Cloarec, Olivier and
Holmes, Elaine and
Nicholson, Jeremy K. and
Lindon, John C.},
journal = {Analytical Chemistry},
volume = {78},
number = {7},
year = {2006},
pages = {2262--2267}
}
@article{crockford:anchem2006,
title = {{Statistical heterospectroscopy, an approach to the
integrated analysis of NMR and UPLC-MS data sets:
application in metabonomic toxicology studies}},
author = {Crockford, D. J. and
Holmes, E. and
Lindon, J. C. and
Plumb, R. S. and
Zirah, S. and
Bruce, S. J. and
Rainville, P. and
Stumpf, C. L. and
Nicholson, J. K.},
journal = {Analytical Chemistry},
volume = {78},
number = {2},
year = {2006},
pages = {363--371}
}
@article{teahan:anchem2006,
title = {{Impact of Analytical Bias in Metabonomic Studies of Human
Blood Serum and Plasma}},
author = {Teahan, Orla and
Gamble, Simon and
Holmes, Elaine and
Waxman, Jonathan and
Nicholson, Jeremy K. and
Bevan, Charlotte and
Keun, Hector C.},
journal = {Analytical Chemistry},
volume = {78},
number = {13},
year = {2006},
pages = {4307--4318}
}
@article{wagner:anchem2006,
title = {{Metabonomics and Biomarker Discovery: LC-MS Metabolic
Profiling and Constant Neutral Loss Scanning Combined with
Multivariate Data Analysis for Mercapturic Acid Analysis}},
author = {Wagner, Silvia and
Karoline Scholz and
Michael Donegan and
Burton, Lyle and
Wingate, Julia and
Wolfgang, Voelkel},
journal = {Analytical Chemistry},
volume = {78},
number = {4},
year = {2006},
pages = {1296--1305}
}
@article{cherney:anchem2007,
title = {{Raman spectroscopy-based metabolomics for differentiating
exposures to triazole fungicides using rat urine}},
author = {Cherney, Daniel P. and
Ekman, Drew R. and
Dix, David J. and
Collette, Timothy W.},
journal = {Analytical Chemistry},
volume = {79},
number = {19},
year = {2007},
pages = {7324--7332}
}