bio rad apresentacao prof joao carlos andrade
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Apresentação das bases de dados e das ferramentas de busca e análise
Prof. Dr. Prof. Dr. JoãoJoão Carlos de AndradeCarlos de Andrade
Alessandra Alessandra FranchiFranchi BarbosaBarbosa
KnowItAllKnowItAll ®® UU
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
Sadtler
� IR, NMR, Raman e MS: ~ 250.000 espectros.
Prof. Dr. Wolfgang Robien(Universität Wien)
� NMR, XNMR: ~ 200.000 espectros.
John Wiley & Sons
� IR, NMR, XNMR, MS: ~ 850.000 espectros.
BASES DE DADOS
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@institu ição.br] : [xxxxxx@###.instituição.br]
Técnica Arquivos
IRSadtler IRF, JCAMP Files, ThermoGalactic/Grams, Bomem,
Bruker Files, Digilab Files, JASCO, JEOL, Mattson, ThermoNicolet Files, PE, Shimadzu
RamanSadtler IRF, JCAMP Files, ThermoGalactic/Grams, Bomem,
Bruker Files, Digilab Files, JASCO, JEOL, Mattson, ThermoNicolet Files, PE, Shimadzu
MSAnelva, Finnigan, Fisons, JEOL, Hitachi, Agilent ChemStation,
Kratos, PE, Shimadzu, Varian
NMRVarian VNMR, Bruker XWIN, Bruker WinNMR, Bruker Aspect,
Mestre-C, JEOL Alice, JEOL EX/GX, JCAMP, ThermoGalactic/Grams Files, NUTS
Chemical Structure
ChemWindow, ChemDraw, MDL ISIS/Draw, MDL molfile
FORMATOS DE ARQUIVO
Espectros
*JCAMP File (*.dx, *.jdx);
*Bomen File (*.A01);
*Bruker OPUS (*.0, *.2);
*Digilab (*.DT);
*Galactic (*.SPC);
*Horiba MDW (*.MDW);
*JASCO (*.JWS, *.J1D)
*Jeol (*.WSF);
*Mattson (*.ABS);
*Nicolet (*.SPA);
*Perkin Elmer Spectrum (*.SP);
*Sadtler (*.IRF);
*Spectacle Shimadzu (*.IRS)
Estruturas
*SMILES;
*InChI;
*MOL (*.MOL);
*CWG (*.CWG)
FORMATOS - Exemplos
InChI
Chemistry International (IUPAC). January–February 2009, Vol 31, nº. 1, p 08.
www.iupac.org/inchi
KNOWITALL® ANYWARE™
Requisitos:Java Virtual
MachineAdobe Flash
PlayerFirefox 2 ou
posteriorInternet Explorer 7
ou superior
Busca básica:
� benzene
� IR CN:”benzene”
� H1 CN:"benzene“
� C13 CN:”benzene”
� MF:C6H6
*compound name
*molecular formula
KNOWITALL® ANYWARE™
KNOWITALL® ANYWARE™
Análise de misturas
KNOWITALL® ANYWARE™
� Basics
� Data
� Spectral Processing
� Spectral Analysis
� Prediction
� IUPAC
KNOWITALL® U
� DrawIt
� ReportIt
� 3D ViewIt
� SymApps
� BrowseIt
� IUPAC NameIt
� IUPAC DrawIt
� BuyIt
BASICS – Ferramentas básicas
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
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
BASICS – Ferramentas básicas
� DrawIt
� ReportIt
� 3D ViewIt
� SymApps
� BrowseIt
� IUPAC NameIt
� IUPAC DrawIt
� BuyIt
DATA – Ferramentas de dados
� SearchIt
� MineIt
� Database Building
� Overlap DensityHeatmap
� CompareIt
� AssignIt NMR
� Mixture Analysis
DATA – Ferramentas de dados
� SearchIt
� MineIt
� Database Building
� Overlap DensityHeatmap
� CompareIt
� AssignIt NMR
� Mixture Analysis
DATA – Ferramentas de dados
� SearchIt
� MineIt
� Database Building
� Overlap DensityHeatmap
� CompareIt
� AssignIt NMR
� Mixture Analysis
DATA – Ferramentas de dados
� SearchIt
� MineIt
� Database Building
� Overlap DensityHeatmap
� CompareIt
� AssignIt NMR
� Mixture Analysis
DATA – Ferramentas de dados
� SearchIt
� MineIt
� Database Building
� Overlap DensityHeatmap
� CompareIt
� AssignIt NMR
� Mixture Analysis
DATA – Ferramentas de dados
� SearchIt
� MineIt
� Database Building
� Overlap DensityHeatmap
� CompareIt
� AssignIt NMR
� Mixture Analysis
DATA – Ferramentas de dados
� SearchIt
� MineIt
� Database Building
� Overlap DensityHeatmap
� CompareIt
� AssignIt NMR
� Mixture Analysis
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
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
SPECTRAL PROCESSING
� RefineIt IR
� RefineIt Raman
� ProcessIt NMR
� ProcessIt NMR
SPECTRAL PROCESSING
� RefineIt IR
� RefineIt Raman
� ProcessIt NMR
� ProcessIt MS
PREDICTION
� PredictIt NMR
KNOWITALL® ANYWARE™
KNOWITALL® U
Apoio Patroctrocíínionio Realização
Obrigado!
João Carlos de Andrade
joao.andrade@catalysis.com.brjoao.andrade@catalysis.com.br
joao.andrade@eccen.com.brjoao.andrade@eccen.com.br
Alessandra Alessandra FranchiFranchi BarbosaBarbosa
alessandra.franchi@catalysis.com.bralessandra.franchi@catalysis.com.br
alessandra.franchi@eccen.com.bralessandra.franchi@eccen.com.br
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