Bio Rad Apresentacao Prof Joao Carlos Andrade

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Apresentação sobre as bases de dados espectrais da BioRad, utilizando o sistema KnowItAll, realizada pelo Prof Dr. Joao Carlos de Andrade, professor do Instituo de Química da Unicamp.

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Bio Rad Apresentacao Prof Joao Carlos Andrade

  1. 1. KnowItAll® U Apresentação das bases de dados e das ferramentas de busca e análise Prof. Dr. João Carlos de Andrade Alessandra Franchi Barbosa APRESENTAÇÃO KnowItAll® U Importante fonte de informações espectroscópicas para o ensino e a pesquisa acadêmica; Ilimitado número de usuários, pesquisas e cópias do software cliente; Bases de dados espectrais (mais de 1,3 milhões de espectros): IR, IR Próximo (NIR), ATR-FTIR, Raman, NMR, XRMN, MS e UV-Vis; Permite análises com técnicas hifenadas (Ex: CG-MS) Ferramentas de Software: - KnowItAll® U – cliente Windows - KnowItAll® AnyWare™ – web browser BASES DE DADOS Sadtler IR, NMR, Raman e MS: ~ 250.000 espectros. John Wiley & Sons IR, NMR, XNMR, MS: ~ 850.000 espectros. Prof. Dr. Wolfgang Robien (Universität Wien) NMR, XNMR: ~ 200.000 espectros.
  2. 2. LICENÇAS Licenças anuais KnowItAll® Anyware™ – controle de acesso via IP da Instituição KnowItAll® U – controle de acesso via e-mail válido* *cadastrado na aquisição do aplicativo KnowItAll® U [xxxxxx@instituição.edu.br] : [xxxxxx@instituição.br] : [xxxxxx@###.instituição.br] FORMATOS DE ARQUIVO Técnica Arquivos Sadtler IRF, JCAMP Files, ThermoGalactic/Grams, Bomem, IR Bruker Files, Digilab Files, JASCO, JEOL, Mattson, ThermoNicolet Files, PE, Shimadzu Sadtler IRF, JCAMP Files, ThermoGalactic/Grams, Bomem, Raman Bruker Files, Digilab Files, JASCO, JEOL, Mattson, ThermoNicolet Files, PE, Shimadzu Anelva, Finnigan, Fisons, JEOL, Hitachi, Agilent ChemStation, MS Kratos, PE, Shimadzu, Varian Varian VNMR, Bruker XWIN, Bruker WinNMR, Bruker Aspect, NMR Mestre-C, JEOL Alice, JEOL EX/GX, JCAMP, ThermoGalactic/Grams Files, NUTS Chemical ChemWindow, ChemDraw, MDL ISIS/Draw, MDL molfile Structure FORMATOS - Exemplos Espectros *JCAMP File (*.dx, *.jdx); *Nicolet (*.SPA); *Bomen File (*.A01); *Perkin Elmer Spectrum (*.SP); *Bruker OPUS (*.0, *.2); *Sadtler (*.IRF); *Digilab (*.DT); *Spectacle Shimadzu (*.IRS) *Galactic (*.SPC); Estruturas *Horiba MDW (*.MDW); *SMILES; *JASCO (*.JWS, *.J1D) *InChI; *Jeol (*.WSF); *MOL (*.MOL); *Mattson (*.ABS); *CWG (*.CWG)
  3. 3. InChI Chemistry International (IUPAC). January–February 2009, Vol 31, nº. 1, p 08. www.iupac.org/inchi KNOWITALL® ANYWARE™ Requisitos: Java Virtual Adobe Flash Firefox 2 ou Internet Explorer 7 Machine Player posterior ou superior KNOWITALL® ANYWARE™ Busca básica: benzene IR CN:”benzene” H1 CN:"benzene“ C13 CN:”benzene” MF:C6H6 *compound name *molecular formula
  4. 4. KNOWITALL® ANYWARE™ KNOWITALL® ANYWARE™ Análise de misturas KNOWITALL® U Basics Data Spectral Processing Spectral Analysis Prediction IUPAC
  5. 5. BASICS – Ferramentas básicas DrawIt ReportIt 3D ViewIt SymApps BrowseIt IUPAC NameIt IUPAC DrawIt BuyIt BASICS – Ferramentas básicas DrawIt ReportIt 3D ViewIt SymApps BrowseIt IUPAC NameIt IUPAC DrawIt BuyIt BASICS – Ferramentas básicas DrawIt ReportIt 3D ViewIt SymApps BrowseIt IUPAC NameIt IUPAC DrawIt BuyIt
  6. 6. BASICS – Ferramentas básicas DrawIt ReportIt 3D ViewIt SymApps BrowseIt IUPAC NameIt IUPAC DrawIt BuyIt BASICS – Ferramentas básicas DrawIt ReportIt 3D ViewIt SymApps BrowseIt IUPAC NameIt IUPAC DrawIt BuyIt BASICS – Ferramentas básicas DrawIt ReportIt 3D ViewIt SymApps BrowseIt IUPAC NameIt IUPAC DrawIt BuyIt
  7. 7. BASICS – Ferramentas básicas DrawIt ReportIt 3D ViewIt SymApps BrowseIt IUPAC NameIt IUPAC DrawIt BuyIt BASICS – Ferramentas básicas DrawIt ReportIt 3D ViewIt SymApps BrowseIt IUPAC NameIt IUPAC DrawIt BuyIt DATA – Ferramentas de dados SearchIt MineIt Database Building Overlap Density Heatmap CompareIt AssignIt NMR Mixture Analysis
  8. 8. DATA – Ferramentas de dados SearchIt MineIt Database Building Overlap Density Heatmap CompareIt AssignIt NMR Mixture Analysis DATA – Ferramentas de dados SearchIt MineIt Database Building Overlap Density Heatmap CompareIt AssignIt NMR Mixture Analysis DATA – Ferramentas de dados SearchIt MineIt Database Building Overlap Density Heatmap CompareIt AssignIt NMR Mixture Analysis
  9. 9. DATA – Ferramentas de dados SearchIt MineIt Database Building Overlap Density Heatmap CompareIt AssignIt NMR Mixture Analysis DATA – Ferramentas de dados SearchIt MineIt Database Building Overlap Density Heatmap CompareIt AssignIt NMR Mixture Analysis DATA – Ferramentas de dados SearchIt MineIt Database Building Overlap Density Heatmap CompareIt AssignIt NMR Mixture Analysis
  10. 10. SPECTRAL ANALYSIS AnalyzeIt IR AnalyzeIt Polymer IR AnalyzeIt Raman AnalyzeIt MVP SPECTRAL ANALYSIS AnalyzeIt IR AnalyzeIt Polymer IR AnalyzeIt Raman AnalyzeIt MVP SPECTRAL ANALYSIS AnalyzeIt IR AnalyzeIt Polymer IR AnalyzeIt Raman AnalyzeIt MVP
  11. 11. SPECTRAL ANALYSIS AnalyzeIt IR AnalyzeIt Polymer IR AnalyzeIt Raman AnalyzeIt MVP SPECTRAL PROCESSING RefineIt IR RefineIt Raman ProcessIt NMR ProcessIt NMR SPECTRAL PROCESSING RefineIt IR RefineIt Raman ProcessIt NMR ProcessIt NMR
  12. 12. SPECTRAL PROCESSING RefineIt IR RefineIt Raman ProcessIt NMR ProcessIt NMR SPECTRAL PROCESSING RefineIt IR RefineIt Raman ProcessIt NMR ProcessIt MS PREDICTION PredictIt NMR
  13. 13. KNOWITALL® ANYWARE™ KNOWITALL® U Obrigado! João Carlos de Andrade joao.andrade@catalysis.com.br joao.andrade@eccen.com.br Alessandra Franchi Barbosa alessandra.franchi@catalysis.com.br alessandra.franchi@eccen.com.br Apoio Patrocínio trocí Realização

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