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Хемометрика и хемоинформатика
Хемометрика и хемоинформатика

«Хемометрика - это научная дисциплина, находящаяся на стыке химии и математики, предметом которой являются математические методы изучения химических явлений».

Из проекта Устава Российского хемометрического общества

«Хемоинформатика (химическая информатика, молекулярная информатика) - применение методов информатики для решения химических проблем».

Википедия

Хемометрика / ChemometricsХемоинформатика / ChemoinformaticsИнтернет-ресурсы
Подготовила: И.А.Павлова   На 27.11.2015 -- 150 записей
 
жирным шрифтом указаны шифры ГПНТБ СО РАН с пометками о местонахождении изданий  

 Хемометрика / Chemometrics

 

  1. Антипина С.Г. Основы хемометрики: учебное пособие Ч.1. Прикладная статистика для химиков-технологов / С.Г.Антипина, В.Ф.Каблов. - Волгоград: ВолгГТУ, 2013. - 139 с.
    вр2014 Л10/А721 Ч/з2
  2. Вершинин В.И. Хемометрика в работах российских аналитиков / В.И.Вершинин // Журнал аналитической химии. - 2011. - Т.66, N 11. - С.1124-1134.
    Аннотация
  3. Власова И.В. Хемометрические алгоритмы в спектрофотометрическом анализе неразделенных смесей органических веществ / И.В.Власова, В.И.Вершинин, А.С.Шелпакова // Вестник Омского университета. - 2010. - N 2. - С.14-24.
    Аннотация
  4. Делакова Е.А. Развитие подходов хемометрики в анализе экономических процессов / Е.А.Делакова // Перспективы развития научных исследований в 21 веке: сборник материалов 4-й международной научно-практической конференции. - Махачкала, 2014. - С.90-91.
  5. Монахова Ю.Б. Оценка основных характеристик реагентов дифениламинового ряда квантово-химическими и хемометрическими методами / Ю.Б.Монахова, С.П.Муштакова // Журнал аналитической химии. - 2010. - Т.65, N 10. - С. 1020-1026.
    Аннотация
  6. Монахова Ю.Б. Применение современных хемометрических методов для исследования равновесий в растворах / Ю.Б.Монахова, И.В.Кузнецова, С.П.Муштакова // Журнал аналитической химии. - 2011. - Т.66, N 6. - С.582-588.
    Аннотация
  7. Монахова Ю.Б. Хемометрические методы в ЯМР-спектроскопическом анализе пищевых продуктов / Ю.Б.Монахова, Т.Кубалла, Д.В.Лахенмаейер // Журнал аналитической химии. - 2013. - Т.68, N 9. - С.837-849.
    Аннотация
  8. Померанцев А.Л. Хемометрика в Excel: учебное пособие / Алексей Померанцев; при участии О.Е.Родионовой; М-во образования и науки Рос. Федерации, Нац. исслед. Том. политехн. ун-т. - Томск: Издательство Томского политехнического университета, 2014. - 434 с.
    Г2014-23421 Г4/П551 Ч/з1
  9. Развитие хемометрических методов обработки сигналов в вольтамперометрических системах типа «электронный язык» / Д.М.Бикмеев, А.В.Сидельников, Ф.Х.Кудашева, В.Н.Майстренко // Журнал аналитической химии. - 2015. - Т.70, N 6. - С.624-630. - DOI: 10.7868/S0044450215060067
    Аннотация
  10. Рентгенофлуоресцентный анализ систем серебро-кадмий и никель-кобальт хемометрическими алгоритмами метода независимых компонент / А.М.Цикин, Ю.Б.Монахова, М.М.Бурашникова, С.П.Муштакова // Известия Саратовского университета. Новая серия. Серия: Химия. Биология. Экология. - 2014. - Т.14, N 1. - С.16-22.
  11. Спектро-хемометрическое и квантово-химическое изучение системы вода-ацетонитрил / Ю.Б.Монахова, С.П. Муштакова, С.С.Колесникова, Л.А.Грибов // Журнал аналитической химии. - 2011. - Т.66, N 1. - С.56-62.
    Аннотация
  12. Танганов Б.Б. Применение хемометрики в научных исследованиях (опыт и перспективы) / Б.Б.Танганов, И.А.Алексеева, В.Е.Крупенникова // Вестник ВСГУТУ. - 2010. - N 2 (29). - С.17-24.
  13. Хемометрический и ИК спектроскопический анализ клейких лент / А.М.Цикин, Ю.Б.Монахова, С.П.Курчаткин, С.П.Муштакова // Аналитика и контроль. - 2013. - Т.17, N 3. - С.339-344.
    Аннотация
  14. Хемометрический и квантово-химический подходы в сравнительном анализе фазовых диаграмм систем йод - вода - спирт / Е.М.Рубцова, Ю.Б.Монахова, Т.М.Варламова, С.П.Муштакова // IX Международное Курнаковское совещание по физико-химическому анализу, 5-9 июля 2010 г.: посвящается 150-летию со дня рождения академика М.С.Курнакова: тезисы докладов. - Пермь: Пермский гос. университет, 2010. - С.236.
    Г2010-14759 Г53/М432 Ч/з1
  15. Цикин А.М. Хемометрика в анализе многокомпонентных объектов на основе данных ИК, ЯМР и рентгенофлуоресцентной спектроскопии, отличающихся большим значением взаимной информации: автореферат диссертации на соискание ученой степени кандидата химических наук: 02.00.02 / А.М,Цикин; [Сарат. гос. ун-т им. Н.Г.Чернышевского]. - Саратов, 2014. - 22 с.
    А2014-9528 кх4
  16. Al-Ghouti M.A. Application of chemometrics and FTIR for determination of viscosity index and base number of motor oils / M.A.Al-Ghouti, Y.S.Al-Degs, M.Amer // Talanta. - 2010. - Vol.81 (3). - P.1096-1101.
    Abstract
  17. Analysis of complex mixtures using high-resolution nuclear magnetic resonance spectroscopy and chemometrics / J.S.McKenzie, J.A.Donarski, J.C.Wilson, A.J.Charlton // Progress in Nuclear Magnetic Resonance Spectroscopy. - 2011. - Vol.59 (4). - P.336-359.
    Abstract
  18. Antifungal evaluation of cholic acid and its derivatives on Candida albicans by microcalorimetry and chemometrics / W.Kong, J.Wang, X.Xing, X.Xiao, Y.Zhao, Q.Zang, P.Zhang, C.Jin, Z.Li, W.Liu // Analytica Chimica Acta. - 2011. - Vol.689 (2). - P.250-256.
    Abstract
  19. Application of fourier transform infrared spectroscopy and chemometrics for differentiation of salmonella enterica serovar enteritidis phage types / O.Preisner, R.Guiomar, J.Machado, J.C.Menezes, J.A.Lopes // Applied and Environmental Microbiology. - 2010. - Vol.76 (11). - P.3538-3544.
    Abstract
  20. Baptistao M. Quality control of the paracetamol drug by chemometrics and imaging spectroscopy in the near infrared region / M.Baptistao, W.F.D.C.Rocha, R.J.Poppi // Journal of Molecular Structure. - 2011. - Vol.1002 (1/3). - P.167-171.
    Abstract
  21. Обложка книгиBrereton R.G. Chemometrics for pattern recognition / R.G.Brereton. - Chichester, U.K.: Wiley, 2009. - xvii, 504 p.
    Abstract
  22. Characterization of Yersinia using MALDI-TOF mass spectrometry and chemometrics / P.Lasch, M.Drevinek, H.Nattermann, R.Grunow, M.Stämmler, R.Dieckmann, T.Schwecke, D.Naumann // Analytical Chemistry. - 2010. - Vol.82 (20). - P.8464-8475.
    Abstract
  23. Chemical fingerprint analysis of Phellodendri Amurensis Cortex by ultra performance LC/Q-TOF-MS methods combined with chemometrics / Y.Li, T.Zhang, X.Zhang, H.Xu, C.Liu // Journal of Separation Science. - 2010. - Vol.33 (21). - P.3347-3353.
    Abstract
  24. Chemometrics: An important tool for monitoring interactions of vitamin B7 with bovine serum albumin with the aim of developing an efficient biosensing system for the analysis of protein / M.-B.Gholivand, A.R.Jalalvand, H.C.Goicoechea, R.Gargallo, T.Skov // Talanta. - 2015. - Vol.132. - P.354-365.
    Abstract
  25. Chemometrics and laser induced breakdown spectroscopy (LIBS) analyses for identification of wall paintings pigments / S.Duchêne, V.Detalle, R.Bruder, J.B.Sirven // Current Analytical Chemistry. - 2010. - Vol.6 (1). - P.60-65.
    Abstract
  26. Chemometrics-assisted spectrophotometric method for simultaneous determination of vitamins in complex mixtures / Y.B.Monakhova, S.P.Mushtakova, S.S.Kolesnikova, S.A.Astakhov // Analytical and Bioanalytical Chemistry. - 2010. - Vol.397 (3). - P.1297-1306.
    Abstract
  27. A chemometrics approach for simultaneous determination of cyanazine and propazine based on a carbon paste electrode modified by a molecularly imprinted polymer / M.B.Gholivand, M.Shariati-Rad, N.Karimian, M.Torkashvand // Analyst. - 2012. - Vol.137 (5). - P.1190-1198.
    Abstract
  28. Обложка книгиChemometrics in food chemistry / ed. by Federico Marini, Department of Chemistry, University of Rome "La Sapienza", Rome, Italy. - Oxford, UK: Elsevier, 2013. - xiv, 498 p. - (Data handling in science and technology; Vol.28).
    Table of Contents
  29. Cheng Z. Spectroscopic studies on the interaction between tetrandrine and two serum albumins by chemometrics methods / Z.Cheng, R.Liu, X.Jiang // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. - 2013. - Vol.115. - P.92-105.
    Abstract
  30. Chudzinska M. Estimation of honey authenticity by multielements characteristics using inductively coupled plasma-mass spectrometry (ICP-MS) combined with chemometrics / M.Chudzinska, D.Baralkiewicz // Food and Chemical Toxicology. - 2010. - Vol.48 (1). - P.284-290.
    Abstract
  31. Classification of Tempranillo wines according to geographic origin: Combination of mass spectrometry based electronic nose and chemometrics / W.Cynkar, R.Dambergs, P.Smith, D.Cozzolino // Analytica Chimica Acta. - 2010. - Vol.660 (1/2). - P.227-231.
    Abstract
  32. Combination of electrochemistry with chemometrics to introduce an efficient analytical method for simultaneous quantification of five opium alkaloids in complex matrices / M.-B.Gholivand, A.R.Jalalvand, H.C.Goicoechea, R.Gargallo, T.Skov, G.Paimard // Talanta. - 2015. - Vol.131. - P.26-37.
    Abstract
  33. Combined use of post-ion mobility/collision-induced dissociation and chemometrics for b fragment ion analysis / B.Zekavat, M.Miladi, C.Becker, S.M.Munisamy, T.Solouki // Journal of the American Society for Mass Spectrometry. - 2013. - Vol.24 (9). - P.1355-1365.
    Abstract
  34. Detection and chemical profiling of medicine counterfeits by Raman spectroscopy and chemometrics / K.Dégardin, Y.Roggo, F.Been, P.Margot // Analytica Chimica Acta. - 2011. - Vol.705 (1-2). - P.334-341.
    Abstract
  35. Detection of adulterants such as sweeteners materials in honey using near-infrared spectroscopy and chemometrics / X.Zhu, S.Li, Y.Shan, Z.Zhang, G.Li, D.Su, F.Liu // Journal of Food Engineering. - 2010. - Vol.101 (1). - P.92-97.
    Abstract
  36. Determination of Calcium Content in Powdered Milk Using Near and Mid-Infrared Spectroscopy with Variable Selection and Chemometrics / D.Wu, P.Nie, Y.He, Y.Bao // Food and Bioprocess Technology. - 2012. - Vol.5 (4). - P.1402-1410.
    Abstract
  37. Determination of pharmaceuticals in river water by column switching of large sample volumes and liquid chromatography-diode array detection, assisted by chemometrics: An integrated approach to green analytical methodologies / M.Martínez Galera, M.D.Gil García, M.J.Culzoni, H.C.Goicoechea // Journal of Chromatography A. - 2010. - Vol.1217 (13). - P.2042-2049.
    Abstract
  38. Determination of the total acid number (TAN) of used gas engine oils by IR and chemometrics applying a combined strategy for variable selection / Y.Felkel, N.Dörr, F.Glatz, K.Varmuza // Chemometrics and Intelligent Laboratory Systems. - 2010. - Vol.101 (1). - P.14-22.
    Abstract
  39. Determination of volatile organic compounds as biomarkers of lung cancer by SPME-GC-TOF/MS and chemometrics / J.Rudnicka, T.Kowalkowski, T.Ligor, B.Buszewski // Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences. - 2011. - Vol.879 (30). - P.3360-3366.
    Abstract
  40. Discrimination of aged mixtures of lipidic paint binders by Raman spectroscopy and chemometrics / E.Manzano, J.García-Atero, A.Dominguez-Vidal, M.J.Ayora-Cañada, L.F.Capitán-Vallvey, N.Navas // Journal of Raman Spectroscopy. - 2012. - Vol.43 (6). - P.781-786.
    Abstract
  41. Evaluation of elemental profile coupled to chemometrics to assess the geographical origin of Argentinean wines / M.P.Fabani, R.C.Arrúa, F.Vázquez, M.P.Diaz, M.V.Baroni, D.A.Wunderlin // Food Chemistry. - 2010. - Vol.119 (1). - P.372-379.
    Abstract
  42. Evaluation of the effects of Candidatus Liberibacter asiaticus on inoculated citrus plants using laser-induced breakdown spectroscopy (LIBS) and chemometrics tools / F.M.V.Pereira, D.M.B.P.Milori, A.L.Venâncio, M.D.S.T.Russo, P.K.Martins, J.Freitas-Astúa // Talanta. - 2010. - Vol.83 (2). - P.351-356.
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    Abstract
  44. Fast analysis of 4 phenolic acids in olive oil by HPLC-DAD and chemometrics / F.Marini, A.D'Aloise, R.Bucci, F.Buiarelli, A.L.Magrì, A.D.Magrì // Chemometrics and Intelligent Laboratory Systems. - 2011. - Vol.106 (1). - P.142-149.
    Abstract
  45. Fourier transform infrared spectroscopy combined with chemometrics for discrimination of Curcuma longa, Curcuma xanthorrhiza and Zingiber cassumunar / E.Rohaeti, M.Rafi, U.D.Syafitri, R.Heryanto // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. - 2015. - Vol.137. - P.1244-1249.
    Abstract
  46. Fraga C.G. Anionic forensic signatures for sample matching of potassium cyanide using high performance ion chromatography and chemometrics / C.G.Fraga, O.T.Farmer, A.J.Carman // Talanta. - 2011. - Vol.83 (4). - P.1166-1172.
    Abstract
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    Abstract
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    Abstract
  50. Gupta S. Application of mass spectrometry based electronic nose and chemometrics for fingerprinting radiation treatment / S.Gupta, P.S.Variyar, A.Sharma // Radiation Physics and Chemistry. - 2015. - Vol.106. - P.348-354.
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  51. Обложка книгиHanrahan G. Environmental chemometrics: principles and modern applications / G.Hanrahan. - Boca Raton: CRC Press, 2009. - xvii, 292 p. - (Analytical chemistry).
    Table of Contents
  52. Identification of free fatty acids profiling of type 2 diabetes mellitus and exploring possible biomarkers by GC-MS coupled with chemometrics / B.Tan, Y.Liang, L.Yi, H.Li, Z.Zhou, X.Ji, J.Deng // Metabolomics. - 2010. - Vol.6 (2). - P.219-228.
    Abstract
  53. Impurity profiling of a chemical weapon precursor for possible forensic signatures by comprehensive two-dimensional gas chromatography/mass spectrometry and chemometrics / J.C.Hoggard, J.H.Wahl, R.E.Synovec, G.M.Mong, C.G.Fraga // Analytical Chemistry. - 2010. - Vol.82 (2). - P.689-698.
    Abstract
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    Abstract
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  58. Laser-induced breakdown spectroscopy and chemometrics for classification of toys relying on toxic elements / Q.Godoi, F.O.Leme, L.C.Trevizan, E.R.Pereira Filho, I.A.Rufini, D.Santos Jr., F.J.Krug // Spectrochimica Acta - Part B Atomic Spectroscopy. - 2011. - Vol.66 (2). - P.138-143.
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    Table of Contents

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    Abstract
  68. Multi-wavelength high-performance liquid chromatographic fingerprints and chemometrics to predict the antioxidant activity of Turnera diffusa as part of its quality control / J.R.Lucio-Gutiérrez, A.Garza-Juárez, J.Coello, S.Maspoch, M.L.Salazar-Cavazos, R.Salazar-Aranda, N.Waksman de Torres // Journal of Chromatography A. - 2012. - Vol.1235. - P.68-76.
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  69. Ni Y. Analysis of complex, processed substances with the use of NIR spectroscopy and chemometrics: Classification and prediction of properties - The potato crisps example / Y.Ni, M.Mei, S.Kokot // Chemometrics and Intelligent Laboratory Systems. - 2011. - Vol.105 (2). - P.147-156.
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  71. Ni Y. Analysis of the interactions of mixtures of two beta-agonists steroids with bovine serum albumin: A fluorescence spectroscopy and chemometrics investigation / Y.Ni, Q.Zhang, S.Kokot // Analyst. - 2010. - Vol.135 (8). - P.2059-2068.
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  72. Ni Y. One- and two-dimensional gas chromatography-mass spectrometry and high performance liquid chromatography-diode-array detector fingerprints of complex substances: A comparison of classification performance of similar, complex Rhizoma Curcumae samples with the aid of chemometrics / Y.Ni, M.Mei, S.Kokot // Analytica Chimica Acta. - 2012. - Vol.712. - P.37-44.
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  73. Ni Y. Spectrometric study of the interaction between Alpinetin and bovine serum albumin using chemometrics approaches / Y.Ni, S.Wang, S.Kokot // Analytica Chimica Acta. - 2010. - Vol.663 (2). - P.139-146.
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  74. Niazi A. Microwave-assisted of dispersive liquid-liquid microextraction and spectrophotometric determination of uranium after optimization based on Box-Behnken design and chemometrics methods / A.Niazi, N.Khorshidi, P.Ghaemmaghami // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. - 2015. - Vol.135. - P.69-75.
    Abstract
  75. NIR hyperspectral imaging spectroscopy and chemometrics for the detection of undesirable substances in food and feed / J.A.Fernández Pierna, P.Vermeulen, O.Amand, A.Tossens, P.Dardenne, V.Baeten, // Chemometrics and Intelligent Laboratory Systems. - 2012. - Vol.117. - P.233-239.
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  76. NMR and chemometrics in tracing European olive oils: The case study of Ligurian samples / L.Mannina, F.Marini, M.Gobbino, A.P.Sobolev, D.Capitani // Talanta. - 2010. - Vol.80 (5). - P.2141-2148.
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  77. Online monitoring of biotransformations in high viscous multiphase systems by means of FT-IR and chemometrics / J.J.Müller, M.Neumann, P.Scholl, L.Hilterhaus, M.Eckstein, O.Thum, A.Liese // Analytical Chemistry. - 2010. - Vol.82 (14). - P.6008-6014.
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  78. Platinum sintering on H-ZSM-5 followed by chemometrics of CO adsorption and 2D pressure-jump IR spectroscopy of adsorbed species / M.Rivallan, E.Seguin, S.Thomas, M.Lepage, N.Takagi, H.Hirata, F.Thibault-Starzyk // Angewandte Chemie - International Edition. - 2010. - Vol.49 (4). - P.785-789.
    Abstract
  79. Quantitative analysis of piroxicam polymorphs pharmaceutical mixtures by hyperspectral imaging and chemometrics / W.Fortunato de Carvalho Rocha, G.P.Sabin, P.H.Março, R.J.Poppi // Chemometrics and Intelligent Laboratory Systems. - 2011. - Vol.106 (2). - P.198-204.
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  80. Quantitative analysis of the banned food dye sudan-1 using surface enhanced raman scattering with multivariate chemometrics / W.Cheung, I.T.Shadi, Y.Xu, R.Goodacre // Journal of Physical Chemistry C. - 2010. - Vol.114 (16). - P.7285-7290.
    Abstract
  81. Quantitative assessment of moisture damage for cacao bean quality using two-dimensional gas chromatography combined with time-of-flight mass spectrometry and chemometrics / E.M.Humston, J.D.Knowles, A.McShea, R.E.Synovec // Journal of Chromatography A. - 2010. - Vol.1217 (12). - P.1963-1970.
    Abstract
  82. Quantitative detection of adulterated olive oil by Raman spectroscopy and chemometrics / X.-F.Zhang, M.-Q.Zou, X.-H.Qi, F.Liu, C.Zhang, F.Yin // Journal of Raman Spectroscopy. - 2011. - Vol.42 (9). - P.1784-1788.
    Abstract
  83. Quantitative evaluation of mefenamic acid polymorphs by terahertz-chemometrics / M.Otsuka, J.-I.Nishizawa, J.Shibata, M.Ito, // Journal of Pharmaceutical Sciences. - 2010. - Vol.99 (9). - P.4048-4053.
    Abstract
  84. Rapid characterization and quality control of complex cell culture media solutions using Raman spectroscopy and chemometrics / B.Li, P.W.Ryan, B.H.Ray, K.J.Leister, N.M.S.Sirimuthu, A.G.Ryder // Biotechnology and Bioengineering. - 2010. - Vol.107 (2). - P.290-301.
    Abstract
  85. Rapid monitoring of grapevine reserves using ATR-FT-IR and chemometrics / L.M.Schmidtke, J.P.Smith, M.C.Müller, B.P.Holzapfel // Analytica Chimica Acta. - 2012. - Vol.732. - P.16-25.
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  86. Rapid monitoring of recombinant antibody production by mammalian cell cultures using Fourier transform infrared spectroscopy and chemometrics / C.A.Sellick, R.Hansen, R.M.Jarvis, A.R.Maqsood, G.M.Stephens, A.J.Dickson, R.Goodacre // Biotechnology and Bioengineering. - 2010. - Vol.106 (3). - P.432-442.
    Abstract
  87. Reaction kinetics studied using diffusion-ordered spectroscopy and multiway chemometrics / M.Khajeh, A.Botana, M.A.Bernstein, M.Nilsson, G.A.Morris // Analytical Chemistry. - 2010. - Vol.82 (5). - P.2102-2108.
    Abstract
  88. Rohman A. Application of Fourier transform infrared (FT-IR) spectroscopy combined with chemometrics for authentication of cod-liver oil / A.Rohman, Y.B.Che Man // Vibrational Spectroscopy. - 2011. - Vol.55 (2). - P.141-145.
    Abstract
  89. Roggo Y. Identification of pharmaceutical tablets by Raman spectroscopy and chemometrics / Y.Roggo, K.Degardin, P.Margot // Talanta. - 2010. - Vol.81 (3). - P.988-995.
    Abstract
  90. Selective trace analysis of chloroacetamide herbicides in food samples using dummy molecularly imprinted solid phase extraction based on chemometrics and quantum chemistry / L.Zhang, F.Han, Y.Hu, P.Zheng, X.Sheng, H.Sun, W.Song, Y.Lv // Analytica Chimica Acta. - 2012. - Vol.729. - P.36-44.
    Abstract
  91. Signature-discovery approach for sample matching of a nerve-agent precursor using liquid chromatography-mass spectrometry, XCMS, and chemometrics / C.G.Fraga, B.H.Clowers, R.J.Moore, E.M.Zink // Analytical Chemistry. - 2010. - Vol.82 (10). - P.4165-4173.
    Abstract
  92. Simultaneous determination of paracetamol and codeine phosphate in tablets by TGA and chemometrics / M.Khanmohammadi, M.Soleimani, F.Morovvat, A.B.Garmarudi, M.Khalafbeigi, K.Ghasemi // Thermochimica Acta. - 2012. - Vol.530. - P.128-132.
    Abstract
  93. Spatial assessment of Langat river water quality using chemometrics / H.Juahir, S.M.Zain, A.Z.Aris, M.K.Yusoff, M.B.Mokhtar // Journal of Environmental Monitoring. - 2010. - Vol.12 (1). - P.287-295.
    Abstract
  94. Tracing the origin of extra virgin olive oils by infrared spectroscopy and chemometrics: A case study / M.Bevilacqua, R.Bucci, A.D.Magrì, A.L.Magrì, F.Marini // Analytica Chimica Acta. - 2012. - Vol.717. - P.39-51.
    Abstract
  95. Thijssen P.C. State estimation in chemometrics: the Kalman filter and beyond / Dr. P.C.Thijssen. - Cambridge, England; Philadelphia, Pennsylvania; New Delhi, India: Woodhead Publishing, 2011. - 133 p.
  96. A tutorial on support vector machine-based methods for classification problems in chemometrics / J.Luts, F.Ojeda, R.Van de Plas Raf, B.De Moor, S.Van Huffel, J.A.K.Suykens // Analytica Chimica Acta. - 2010. - Vol.665 (2). - P.129-145.
    Abstract
  97. Unintended compositional changes in transgenic rice seeds (Oryza sativa L.) Studied by spectral and chromatographic analysis coupled with chemometrics methods / Z.Jiao, X.-X.I.Si, G.-K.E.Li, Z.-M.Zhang, X.-P.Xu // Journal of Agricultural and Food Chemistry. - 2010. - Vol.58 (3). - P.1746-1754.
    Abstract
  98. Validated QSAR analysis of some diaryl substituted pyrazoles as CCR2 inhibitors by various linear and nonlinear multivariate chemometrics methods / E.Arkan, M.Shahlaei, A.Pourhossein, K.Fakhri, A.Fassihi // European Journal of Medicinal Chemistry. - 2010. - Vol.45 (8). - P.3394-3406.
    Abstract
  99. Varmuza K. Introduction to multivariate statistical analysis in chemometrics / K.Varmuza, P.Filzmoser. - Boca Raton: CRC Press, 2009. - xiii, 321 p.
    Table of Contents
  100. Vis/NIR spectroscopy and chemometrics for the prediction of soluble solids content and acidity (pH) of kiwifruit / A.Moghimi, M.H.Aghkhani, A.Sazgarnia, M.Sarmad // Biosystems Engineering. - 2010. - Vol.106 (3). - P.295-302.
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  101. Vosough M. Fast liquid chromatography-diode array detection assisted by chemometrics for quantification of seven ultraviolet filters in effluent wastewater / Vosough, M., Mojdehi, N.R. // Talanta. - 2011. - Vol.85 (4). - P.2175-2181.
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    Abstract

 Хемоинформатика / Chemoinformatics Разделы выставки

 

  1. Бондарев С.Н. Методы хемоинформатики в термодинамике равновесий. Диссоциация уксусной кислоты / С.Н.Бондарев, И.С.Зайцева, Н.В.Бондарев // Бутлеровские сообщения. - 2011. - Т.27, N 14. - С.1-14.
    Аннотация
  2. Бондарев С.Н. Методы хемоинформатики в термодинамике равновесий. Монокоронаты калия (18C6K+) / С.Н.Бондарев, И.С.Зайцева, Н.В.Бондарев // Бутлеровские сообщения. - 2011. - Т.27, N 16. - С.15-25.
    Аннотация
  3. Введение в хемоинформатику: компьютерное представление химических структур: учебное пособие / Т.И.Маджидов, И.И.Баскин, И.С.Антипин, А.А.Варнек. - Казань: Казанский университет, 2013. - 173 с.
    вр2014 Г.с/В240 Ч/з1
  4. Гарсиа-Джакас С. Мультисерверный подход к высокопроизводительному вычислению молекулярных дескрипторов / С.Гарсиа-Джакас, Т.В.Авдеенко // Научный вестник Новосибирского государственного технического университета. - 2015. - N 1 (58). - С.148-160.
    Аннотация
  5. Хемоинформационный анализ молекулы оротовой кислоты указывает на противовоспалительные, нейропротекторные и кардиопротекторные свойства лиганда магния / И.Ю.Торшин, О.А.Громова, Л.Э.Федотова, А.Г.Калачева, А.Н.Громов, К.В.Рудаков // Фарматека. - 2013. - N 13 (266). - С. 95-104.
    Аннотация
  6. Обложка книгиAdvanced methods and applications in chemoinformatics: research progress and new applications / ed. by E.A.Castro, A.K.Haghi. - Hershey: Engineering science ref., 2012. - XVII, 494 p.- (Premier reference source).
  7. Brown N. Algorithms for chemoinformatics / N.Brown // Wiley Interdisciplinary Reviews: Computational Molecular Science. - 2011 - Vol.1 (5). - P.716-726.
    Abstract
  8. Chemoinformatics: advanced control and computational techniques / ed. by H.G.Gilani, K.G.Samper, R.K.Haghi. - Toronto: Apple Academic Press, 2013. - viii, 204 p.
  9. Chemoinformatics and computational chemical biology / ed. by J.Bajorath - New York, NY: Humana Press, 2011. - x, 588 p.: ill.
    Table of Contents
  10. Обложка книгиChemoinformatics for drug discovery / ed. by J.Bajorath. - Hoboken, New Jersey: John Wiley & Sons, Inc., 2014. - 479 p.
    Table of Contents
  11. Chemoinformatics in anti-cancer chemotherapy: Multi-target QSAR model for the in silico discovery of anti-breast cancer agents / A.Speck-Planche, V.V.Kleandrova, F.Luan, M.N.D.S.Cordeiro // European Journal of Pharmaceutical Sciences. - 2012. - Vol.47 (1). - P.273-279.
    Abstract
  12. Chemoinformatics in multi-target drug discovery for anti-cancer therapy: In silico design of potent and versatile anti-brain tumor agents / A.Speck-Planche, V.V.Kleandrova, F.Luan, M.N.D.S.Cordeiro // Anti-Cancer Agents in Medicinal Chemistry. - 2012. - Vol.12 (6). - P.678-685.
    Abstract
  13. Chemoinformatics profiling of ionic liquids-automatic and chemically interpretable cytotoxicity profiling, virtual screening, and cytotoxicophore identification / M.Cruz-Monteagudo, E.Ancede-Gallardo, M.Jorge, M.N.D.S.Cordeiro // Toxicological Sciences. - 2013. - Vol.136 (2). - P.548-565.
    Abstract
  14. Chemoinformatics: The application of informatics methods to solve chemical problems / S.A.Bhalerao, D.R.Verma, R.L.D'Souza, N.C.Teli, V.S.Didwana // Research Journal of Pharmaceutical, Biological and Chemical Sciences. - 2013. - Vol.4 (3). - 475-499.
    Full text
  15. ChemoPy: Freely available python package for computational biology and chemoinformatics / D.-S.Cao, Q.-S.Xu, Q.-N.Hu, Y.-Z.Liang // Bioinformatics. - 2013. - Vol.29 (8). - P.1092-1094.
    Abstract
  16. A Combined Bioinformatics and Chemoinformatics Approach for Developing Asymmetric Bivalent AMPA Receptor Positive Allosteric Modulators as Neuroprotective Agents / H.Chen, C.Z.Wang, C.Ding, C.Wild, B.Copits, G.T.Swanson, K.M.Johnson, J.Zhou // ChemMedChem. - 2013. - Vol.8 (2). - P.226-230.
    Abstract
  17. Combining chemoinformatics with bioinformatics: In silico prediction of bacterial flavor-forming pathways by a chemical systems biology approach "Reverse Pathway Engineering" / M.Liu, B.Bienfait, O.Sacher, J.Gasteiger, R.J.Siezen, A.Nauta, J.M.W.Geurts // PLoS ONE. - 2014. - Vol.9 (1). - art. no. e84769.
    Abstract + Full text
  18. Cruz-Monteagudo M. Chemoinformatics profiling of ionic liquids-uncovering structure-cytotoxicity relationships with network-like similarity graphs / M.Cruz-Monteagudo, M.N.D.S.Cordeiro // Toxicological Sciences. - 2014. - Vol.138 (1). - P.191-204.
    Abstract + Full text
  19. Cruz-Monteagudo M. Jointly handling potency and toxicity of antimicrobial peptidomimetics by simple rules from desirability theory and chemoinformatics / M.Cruz-Monteagudo, F.Borges, M.N.D.S.Cordeiro // Journal of Chemical Information and Modeling. - 2011. - Vol.51 (12). - P.3060-3077.
    Abstract
  20. García I. Trends in Bioinformatics and Chemoinformatics of vitamin D analogs and their protein targets / I.García, Y.Fall, G.Gómez // Current Bioinformatics. - 2011. - Vol.6 (1). - P.16-24.
    Abstract
  21. Gasteiger J. Solved and unsolved problems of chemoinformatics / J.Gasteiger // Molecular Informatics. - 2014. - Vol.33 (6-7). - P.454-457.
    Abstract
  22. Gasteiger J. Some solved and unsolved problems of chemoinformatics / J.Gasteiger // SAR and QSAR in Environmental Research. - 2014. - Vol.25 (6). - P.443-455.
    Abstract
  23. Gaüzère B. Two new graph kernels and applications to chemoinformatics / B.Gaüzère, L.Brun, D.Villemin // Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). - 2011. - 6658 LNCS. - P.112-121.
    Abstract
  24. Gaüzère B. Two new graphs kernels in chemoinformatics / B.Gaüzère, L.Brun, D.Villemin // Pattern Recognition Letters. - 2012. - Vol.33 (15). - P.2038-2047.
    Abstract
  25. Обложка книгиHandbook of chemoinformatics algorithms / ed. by J.-L.Faulon, A.Bender. - Boca Raton, FL: Chapman & Hall/CRC, 2010. - xii, 440 p.
    Table of Contents
  26. Hu Y. Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications / Y.Hu, J.Bajorath // F1000Research. - 2012. - Vol.1. - art. no.11.
    Abstract
  27. Immunotoxicity, flow cytometry, and chemoinformatics: Review, bibliometric analysis, and new QSAR model of drug effects over macrophages / E.Tenorio-Borroto, C.G.Peñuelas-Rivas, J.C.Vásquez-Chagoyán, F.J.Prado-Pradoa, X.García-Mera, H.González-Díaz // Current Topics in Medicinal Chemistry. - 2012. - Vol.12 (16). - P.1815-1833.
    Abstract
  28. Ivanciuc O. Chemical graphs, molecular matrices and topological indices in chemoinformatics and quantitative structure-activity relationships / O.Ivanciuc // Current Computer-Aided Drug Design. - 2013. - Vol.9 (2). - P.153-163.
    Abstract
  29. Jensen K. Integrated Text Mining and Chemoinformatics Analysis Associates Diet to Health Benefit at Molecular Level / K.Jensen, G.Panagiotou, I.Kouskoumvekaki // PLoS Computational Biology. - 2014. - Vol.10 (1). - art. no. e1003432.
    Abstract + Full text
  30. Обложка книгиKarthikeyan M. Practical chemoinformatics / M.Karthikeyan, R.Vyas. - New Delhi: Springer, 2014. - xxi, 533 p.
    Table of Contents
  31. Karunaratne T. Comparative analysis of the use of chemoinformatics-based and substructure-based descriptors for quantitative structure-activity relationship (QSAR) modeling / T.Karunaratne, H.Boström, U.Norinder // Intelligent Data Analysis. - 2013. - Vol.17 (2). - P.327-341.
    Abstract
  32. Lodhi H.M. Chemoinformatics and advanced machine learning perspectives: complex computational methods and collaborative techniques / H.Lodhi, Y.Yamanashi - Hershey, PA: Medical Information Science Reference, 2011. - xvii, 400 p.
    Table of Contents
  33. Lusci A. Deep architectures and deep learning in chemoinformatics: The prediction of aqueous solubility for drug-like molecules / A.Lusci, G.Pollastri, P.Baldi // Journal of Chemical Information and Modeling. - 2013. - Vol.53 (7). - P.1563-1575.
    Abstract
  34. Mathematical chemistry and chemoinformatics: structure generation, elucidation, and quantitative structure-property relationships / A.Kerber, R.Laue, M.Meringer, C.Rücker, E.Schymanski. - Berlin; Boston: De Gruyter, 2014. - xxix, 491 p.
    Abstract
  35. Medina-Franco J.L. Activity and property landscape modeling is at the interface of chemoinformatics and medicinal chemistry / J.L.Medina-Franco, G.Navarrete-Vázquez, O.Méndez-Lucio // Future Medicinal Chemistry. - 2015. - Vol.7 (9). - P.1197-1211.
    Abstract
  36. Mok N.Y. Mining the ChEMBL database: An efficient chemoinformatics workflow for assembling an ion channel-focused screening library / N.Y.Mok, R.Brenk // Journal of Chemical Information and Modeling. - 2011. - Vol.51 (10). - P.2449-2454.
    Abstract
  37. Pereira F. A chemoinformatics approach to the discovery of lead-like molecules from marine and microbial sources en route to antitumor and antibiotic drugs / F.Pereira, D.A.R.S.Latino, S.P.Gaudêncio // Marine Drugs. - 2014. - Vol.12 (2). - P.757-778.
    Abstract
  38. A polynomial-time maximum common subgraph algorithm for outerplanar graphs and its application to chemoinformatics / L.Schietgat, J.Ramon, M.Bruynooghe // Annals of Mathematics and Artificial Intelligence. - 2013. - Vol.69 (4). - P.343-376.
    Abstract
  39. Prediction of enantiomeric excess in a catalytic process: A chemoinformatics approach using chirality codes / Q.-Y.Zhang, D.-D.Zhang, J.-Y.Li, H.-L.Long, L.Xu // Match. - 2012. - Vol.67 (3). - P.773-786.
    Full text
  40. PyDPI: Freely available python package for chemoinformatics, bioinformatics, and chemogenomics studies / D.-S.Cao, Y.-Z.Liang, J.Yan, G.-S.Tan, Q.-S.Xu, S.Liu // Journal of Chemical Information and Modeling. - 2013. - Vol.53 (11). - P.3086-3096.
    Abstract
  41. Robinson R. From Complex Behavior to New Drugs: Chemoinformatics Shows the Way / R. Robinson // PLoS Biology. - 2013. - Vol.11 (11). - art. no. e1001713.
    Abstract
  42. Similarity coefficients for binary chemoinformatics data: Overview and extended comparison using simulated and real data sets / R.Todeschini, V.Consonni, H.Xiang, J.Holliday, M.Buscema, P.Willett // Journal of Chemical Information and Modeling. - 2012. - Vol.52 (11). - P.2884-2901.
    Abstract
  43. Speck-Planche A. Chemoinformatics for medicinal chemistry: In silico model to enable the discovery of potent and safer anti-cocci agents / A.Speck-Planche, M.N.D.S.Cordeiro // Future Medicinal Chemistry. - 2014. - Vol.6 (18). - P.2013-2028.
    Abstract
  44. Speck-Planche A. Chemoinformatics for rational discovery of safe antibacterial drugs: Simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals / A.Speck-Planche, V.V.Kleandrova, M.N.D.S.Cordeiro // Bioorganic and Medicinal Chemistry. - 2013. - Vol.21 (10). - P.2727-2732.
    Abstract
  45. Speeding up chemical searches using the inverted index: The convergence of chemoinformatics and text search methods / R.Nasr, R.Vernica, C.Li, P.Baldi // Journal of Chemical Information and Modeling. - 2012. - Vol.52 (4). - P.891-900.
    Abstract
  46. Todeschini R. Molecular descriptors for chemoinformatics: 2 v. / R.Todeschini, V.Consonni. - 2nd ed. - Weinheim: Wiley-VCH, 2009. - 1257 p.
  47. Treelet kernel incorporating cyclic, stereo and inter pattern information in chemoinformatics / B.Gaüzère, P.-A.Grenier, L.Brun, D.Villemin, // Pattern Recognition. - 2015. - Vol.48 (2). - P.356-367.
    Abstract
  48. Willett P. Chemoinformatics: A history / P. Willett // Wiley Interdisciplinary Reviews: Computational Molecular Science. - 2011. - Vol.1 (1). - P.46-56.
    Abstract

 Интернет-ресурсы Разделы выставки

 


Хемометрика / ChemometricsХемоинформатика / ChemoinformaticsИнтернет-ресурсы

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