TY - JOUR AU - Cajka, T. AU - Fiehn, O. PY - 2016 DA - 2016// TI - Toward merging untargeted and targeted methods in mass spectrometry-based metabolomics and lipidomics JO - Anal Chem VL - 88 UR - https://doi.org/10.1021/acs.analchem.5b04491 DO - 10.1021/acs.analchem.5b04491 ID - Cajka2016 ER - TY - JOUR AU - Tsugawa, H. AU - Cajka, T. AU - Kind, T. AU - Ma, Y. AU - Higgins, B. AU - Ikeda, K. PY - 2015 DA - 2015// TI - MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis JO - Nat Methods VL - 12 UR - https://doi.org/10.1038/nmeth.3393 DO - 10.1038/nmeth.3393 ID - Tsugawa2015 ER - TY - JOUR AU - Horai, H. AU - Arita, M. AU - Kanaya, S. AU - Nihei, Y. AU - Ikeda, T. AU - Suwa, K. PY - 2010 DA - 2010// TI - MassBank: a public repository for sharing mass spectral data for life sciences JO - J Mass Spectrom VL - 45 UR - https://doi.org/10.1002/jms.1777 DO - 10.1002/jms.1777 ID - Horai2010 ER - TY - JOUR AU - Aicheler, F. AU - Li, J. AU - Hoene, M. AU - Lehmann, R. AU - Xu, G. AU - Kohlbacher, O. PY - 2015 DA - 2015// TI - Retention time prediction improves identification in nontargeted lipidomics approaches JO - Anal Chem VL - 87 UR - https://doi.org/10.1021/acs.analchem.5b01139 DO - 10.1021/acs.analchem.5b01139 ID - Aicheler2015 ER - TY - JOUR AU - Stanstrup, J. AU - Neumann, S. AU - Vrhovšek, U. PY - 2015 DA - 2015// TI - PredRet: prediction of retention time by direct mapping between multiple chromatographic systems JO - Anal Chem VL - 87 UR - https://doi.org/10.1021/acs.analchem.5b02287 DO - 10.1021/acs.analchem.5b02287 ID - Stanstrup2015 ER - TY - JOUR AU - Wishart, D. S. AU - Tzur, D. AU - Knox, C. AU - Eisner, R. AU - Guo, A. C. AU - Young, N. PY - 2007 DA - 2007// TI - HMDB: the human metabolome database JO - Nucleic Acids Res VL - 35 UR - https://doi.org/10.1093/nar/gkl923 DO - 10.1093/nar/gkl923 ID - Wishart2007 ER - TY - JOUR AU - Allen, F. AU - Greiner, R. AU - Wishart, D. PY - 2014 DA - 2014// TI - Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification JO - Metabolomics VL - 11 UR - https://doi.org/10.1007/s11306-014-0676-4 DO - 10.1007/s11306-014-0676-4 ID - Allen2014 ER - TY - JOUR AU - Dührkop, K. AU - Shen, H. AU - Meusel, M. AU - Rousu, J. AU - Böcker, S. PY - 2015 DA - 2015// TI - Searching molecular structure databases with tandem mass spectra using CSI:FingerID JO - Proc Natl Acad Sci USA VL - 112 UR - https://doi.org/10.1073/pnas.1509788112 DO - 10.1073/pnas.1509788112 ID - Dührkop2015 ER - TY - JOUR AU - Tsugawa, H. AU - Kind, T. AU - Nakabayashi, R. AU - Yukihira, D. AU - Tanaka, W. AU - Cajka, T. PY - 2016 DA - 2016// TI - Hydrogen rearrangement rules: computational MS/MS fragmentation and structure elucidation using MS-FINDER software JO - Anal Chem VL - 88 UR - https://doi.org/10.1021/acs.analchem.6b00770 DO - 10.1021/acs.analchem.6b00770 ID - Tsugawa2016 ER - TY - JOUR AU - Demarque, D. P. AU - Crotti, A. E. M. AU - Vessecchi, R. AU - Lopes, J. L. C. AU - Lopes, N. P. PY - 2016 DA - 2016// TI - Fragmentation reactions using electrospray ionization mass spectrometry: an important tool for the structural elucidation and characterization of synthetic and natural products JO - Nat Prod Rep VL - 33 UR - https://doi.org/10.1039/C5NP00073D DO - 10.1039/C5NP00073D ID - Demarque2016 ER - TY - JOUR AU - Kind, T. AU - Liu, K. -. H. AU - Lee, D. Y. AU - DeFelice, B. AU - Meissen, J. K. AU - Fiehn, O. PY - 2013 DA - 2013// TI - LipidBlast in silico tandem mass spectrometry database for lipid identification JO - Nat Methods VL - 10 UR - https://doi.org/10.1038/nmeth.2551 DO - 10.1038/nmeth.2551 ID - Kind2013 ER - TY - JOUR AU - Kind, T. AU - Okazaki, Y. AU - Saito, K. AU - Fiehn, O. PY - 2014 DA - 2014// TI - LipidBlast templates as flexible tools for creating new in silico tandem mass spectral libraries JO - Anal Chem VL - 86 UR - https://doi.org/10.1021/ac502511a DO - 10.1021/ac502511a ID - Kind2014 ER - TY - JOUR AU - Ma, Y. AU - Kind, T. AU - Vaniya, A. AU - Gennity, I. AU - Fahrmann, J. F. AU - Fiehn, O. PY - 2015 DA - 2015// TI - An in silico MS/MS library for automatic annotation of novel FAHFA lipids JO - J Cheminform VL - 7 UR - https://doi.org/10.1186/s13321-015-0104-4 DO - 10.1186/s13321-015-0104-4 ID - Ma2015 ER - TY - JOUR AU - Masukawa, Y. AU - Narita, H. AU - Shimizu, E. AU - Kondo, N. AU - Sugai, Y. AU - Oba, T. PY - 2008 DA - 2008// TI - Characterization of overall ceramide species in human stratum corneum JO - J Lipid Res VL - 49 UR - https://doi.org/10.1194/jlr.M800014-JLR200 DO - 10.1194/jlr.M800014-JLR200 ID - Masukawa2008 ER - TY - JOUR AU - Madison, K. C. AU - Swartzendruber, D. C. AU - Wertz, P. W. AU - Downing, D. T. PY - 1990 DA - 1990// TI - Sphingolipid metabolism in organotypic mouse keratinocyte cultures JO - J. Invest. Dermatol. VL - 95 UR - https://doi.org/10.1111/1523-1747.ep12514333 DO - 10.1111/1523-1747.ep12514333 ID - Madison1990 ER - TY - JOUR AU - Hsu, F. F. AU - Turk, J. PY - 2002 DA - 2002// TI - Characterization of ceramides by low energy collisional-activated dissociation tandem mass spectrometry with negative-ion electrospray ionization JO - J Am Soc Mass Spectrom VL - 13 UR - https://doi.org/10.1016/S1044-0305(02)00358-6 DO - 10.1016/S1044-0305(02)00358-6 ID - Hsu2002 ER - TY - JOUR AU - Yap, C. W. PY - 2011 DA - 2011// TI - PaDEL-Descriptor: an open source software to calculate molecular descriptors and fingerprints JO - J Comput Chem VL - 32 UR - https://doi.org/10.1002/jcc.21707 DO - 10.1002/jcc.21707 ID - Yap2011 ER - TY - JOUR AU - Ruttkies, C. AU - Schymanski, E. L. AU - Wolf, S. AU - Hollender, J. AU - Neumann, S. PY - 2016 DA - 2016// TI - MetFrag relaunched: incorporating strategies beyond in silico fragmentation JO - J Cheminform VL - 8 UR - https://doi.org/10.1186/s13321-016-0115-9 DO - 10.1186/s13321-016-0115-9 ID - Ruttkies2016 ER - TY - JOUR AU - Wang, R. AU - Fu, Y. AU - Lai, L. PY - 1997 DA - 1997// TI - A new atom-additive method for calculating partition coefficients JO - J Chem Inf Comput Sci VL - 37 UR - https://doi.org/10.1021/ci960169p DO - 10.1021/ci960169p ID - Wang1997 ER - TY - JOUR AU - Hall, L. H. AU - Kier, L. B. PY - 1995 DA - 1995// TI - Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information JO - J Chem Inf Comput Sci VL - 35 UR - https://doi.org/10.1021/ci00028a014 DO - 10.1021/ci00028a014 ID - Hall1995 ER - TY - STD TI - Todeschini R, Consonni V (eds) (2009) Molecular descriptors for chemoinformatics, vol I. Wiley-VCH. doi:10.1002/9783527628766 ID - ref21 ER - TY - JOUR AU - Liu, R. AU - Sun, H. AU - So, S. PY - 2001 DA - 2001// TI - Development of quantitative structure - property relationship models for early ADME evaluation in drug discovery. 2. Blood–brain barrier penetration JO - J Chem Inf Comput Sci VL - 41 UR - https://doi.org/10.1021/ci010290i DO - 10.1021/ci010290i ID - Liu2001 ER - TY - STD TI - Stewart JP (2012) MOPAC2016 version 16.175L, Stewart computational chemistry, Springs. http://OpenMOPAC.net. Downloaded on July 10th, 2016 UR - http://OpenMOPAC.net ID - ref23 ER - TY - BOOK PY - 2015 DA - 2015// TI - Bioactive lipid mediators: current reviews and protocols PB - Springer CY - Berlin ID - ref24 ER - TY - JOUR AU - Bartlett, G. R. PY - 1959 DA - 1959// TI - Phosphorus assay in column chromatography JO - J Biol Chem VL - 234 ID - Bartlett1959 ER -