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