παραρτημα - UoA - Department of Chemistry

ΠΑΡΑΡΤΗΜΑ
ΠΗΓΕΣ ΚΑΙ ΒΑΣΕΙΣ ΔΕΔΟΜΕΝΩΝ
ΓΙΑ ΦΑΣΜΑΤΟΣΚΟΠΙΑ
ΟΡΓΑΝΙΚΩΝ ΕΝΩΣΕΩΝ
ΕΙΚΟΝΕΣ ΦΑΣΜΑΤΟΦΩΤΟΜΕΤΡΩΝ
ΚΑΙ ΦΑΣΜΑΤΟΓΡΑΦΩΝ
ΠΥΡΗΝΙΚΟΣ ΜΑΓΝΗΤΙΚΟΣ ΣΥΝΤΟΝΙΣΜΟΣ
ΥΠΕΡΑΓΩΓΙΜΟΙ ΜΑΓΝΗΤΕΣ
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ΦΩΤΟΓΡΑΦΙΕΣ ΦΑΣΜΑΤΟΦΩΤΟΜΕΤΡΩΝ
ΤΕΧΝΙΚΩΝ ΦΑΣΜΑΤΟΣΚΟΠΙΑΣ
ΥΠΕΡΑΓΩΓΙΜΩΝ ΜΑΓΝΗΤΩΝ
ΔΙΑΤΑΞΕΙΣ ΧΡΩΜΑΤΟΓΡΑΦΩΝΦΑΣΜΑΤΟΜΕΤΡΩΝ ΜΑΖΩΝ
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ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ
FT – NIR (FOURIER TRANSFORM –NEAR INFRARED
SPECTROMETER)
http://www.sys.wakayama-u.ac.jp/mc/photon/equipment/photo/FTIR.jpg
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ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ
FT – NIR (FOURIER TRANSFORM –NEAR INFRARED
SPECTROMETER)
ΜΕ ΜΙΚΡΟΣΚΟΠΙΟ
ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ
FT – NIR (FOURIER TRANSFORM –NEAR INFRARED
SPECTROMETER)
(ΤΗΕΡΜΟ, NICOLET)
http://www.thermo.com/com/CMA/Images/Image_26405.jpg
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ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ
FT – NIR (FOURIER TRANSFORM –NEAR INFRARED
SPECTROMETER)
(BRUKER 22/N)
ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ
FT – NIR (FOURIER TRANSFORM –NEAR INFRARED
SPECTROMETER)
(BRUKER – VECTOR 22-NIR)
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ΠΥΡΗΝΙΚΟΣ ΜΑΓΝΗΤΙΚΟΣ ΣΥΝΤΟΝΙΣΜΟΣ
(παλαιά τεχνολογία με ηλεκτρομαγνήτες)
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ΠΥΡΗΝΙΚΟΣ ΜΑΓΝΗΤΙΚΟΣ ΣΥΝΤΟΝΙΣΜΟΣ
(ΥΠΕΡΑΓΩΓΙΜΟΙ ΜΑΓΝΗΤΕΣ)
http://www.bk.tsukuba.ac.jp/~mmml/Photos/NMR.jpg
NMR-300 MHz
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ΠΗΓΕΣ ΓΙΑ ΒΑΣΕΙΣ ΔΕΔΟΜΕΝΩΝ
ΚΑΙ
ΦΑΣΜΑΤΑ ΟΡΓΑΝΙΚΩΝ ΕΝΩΣΕΩΝ
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ΦΑΣΜΑΤΑ ΟΡΓΑΝΙΚΩΝ ΕΝΩΣΕΩΝ
(National Institute of Advanced Industrial Science and Technology,
JAPAN)
Welcome to Spectral Database for Organic Compounds,
SDBS.
This is a free site organized by National Institute of Advanced Industrial Science and Technology
(AIST), Japan.
NMR: T.Saito, K.Hayamizu, M.Yanagisawa and O.Yamamoto
MS: N.Wasada
ESR: K.Someno
IR: S.Kinugasa, K.Tanabe and T.Tamura
Raman: K.Tanabe and J.Hiraishi
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(National Institute of Advanced Industrial Science and Technology,
JAPAN)
What's New [ Last Up Date 2006/ 4/14 ]
RIO-DB (Research Information Database) is a
multimedia one concerning various research
information which are developed and accumulated as
many AIST R&D projects. RIO-DB project aims to
contribute to creation and promotion of new business
from academic society to industrial community by
spreading around the research information via internet.
Following items are published as RIO-DB from TACC
(Tsukuba Advanced Computing Center) , and the
contents will be continually revised.
* Research Information Data Base
Standard
Chemistry
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Database of Standard Object Color: Spectral
Reflectance Distribution and Corresponding
Color
Network Database System for
Thermophysical Property Data
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Earth Sciences
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Geological Literature
Earth Science Database
Northwest Pacific Carbon Cycle Study
Volcanoes, Strata, and Other Geologic Units
in Japan
Image Database of Geothermal Drill Core
Samples
NW-Pacific Marine Mineral Data
Environmental Impact Research for Deep
Seabed Mineral Resource Development
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Energy
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http://www.aist.go.jp/RIODB/riohomee.html
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Integrated Spectral Data Base System for
Organic Compounds (SDBS)
C1-chemistry database
Computed Property Data Base for Molecules
(CPDB)
Green & Sustainable Chemistry DataBase
Fluorine Compounds Database
Raman Spectra Database of Minerals and
Inorganic Materials
High Resolution Molecular Spectroscopy Data
Base
Super critical Fluid Database(AIST Tohoku)
Energy Technology Data Base
Data Base on Operations of Coal Liquefaction
Bench Plant
Εισαγωγή σε Βάση Δεδομένων Φασμάτων (SDBS)
Introduction to the Spectral Data Base System (SDBS)
SDBS is an integrated spectral database system for organic compounds,
which includes 6 different types of spectra under a directory of the
compounds. The six spectra are as follows, an electron impact Mass
spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H
nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a
laser Raman spectrum, and an electron spin resonance (ESR) spectrum.
We started the studies on the spectral database system in early 1970s.
The construction of the database in the present format was started in 1982
in a mainframe computer that was finished at the end of March 1999. In
2001, National Metrology Institute of Japan (NMIJ) under National
Institute of Advanced Industrial Science and technology (AIST) started to
manage and to maintain the SDBS. Currently, EI-MS spectrum, 1H NMR
spectrum, 13C NMR spectrum, FT-IR spectrum, and the compound
dictionary are active for correcting and maintenance of the data. Since
1997, SDBS has opened to the public with free of charge through TACC
(Tsukuba Advanced Computing Center) as RIO-DB (Research Information
Data Base). The total accumulated number of access almost reached 85
million at the end of August 2004. SDBS is a fact database that contains
spectral pattern and has been an important database that sends
information from Japan to all over the world. The numbers of the data
present at the end of September 2004 were as follows.
Compounds: ca 32 200 compounds updated
MS: ca 22 900 spectra updated
1H
13C
NMR: ca 14 000 spectra updated
NMR: ca 12 300 spectra updated
FT-IR: ca 49 800 spectra updated
Raman: ca 3500 spectra
ESR: ca 2500 spectra
Most of these spectra were measured in our institute.
http://www.aist.go.jp/RIODB/SDBS/HELP/Introduction_ENG.html
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SDBS
Information
SDBS No.: 673
Compound Name:
benzoic acid
Molecular Formula: C7H6O2
Molecular Weight: 122.1
CAS Registry No.:
65-85-0
Spectral Code:
Mass :
13
C NMR : in CDCl3
1
H NMR : 90 MHz in CDCl3
IR : CCl4 solution
IR : KBr disc
IR : nujol mull
Raman : 4880 A,200 M,powder
Chemical Information:
http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre
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ΠΡΟΒΛΗΜΑΤΑ ΦΑΣΜΑΤΩΝ IR&NMR (Dpt of Chemistry, UCLA)
Problems in NMR and IR Spectroscopy
Welcome to WebSpectra - This site was established to provide chemistry students with a library
of spectroscopy problems. Interpretation of spectra is a technique that requires practice - this site
provides 1H NMR and 13C NMR, DEPT, COSY and IR spectra of various compounds for students
to interpret. Hopefully, these problems will provide a useful resource to better understand
spectroscopy.
This project is supported by Cambridge Isotope Laboratories and the UCLA Department
of Chemistry and Biochemistry
Project Director
NMR Facility
Contributor
Professor Craig A.
Merlic
Dr. Jane Strouse
Instructional Documents
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©Copyright 1997 Craig A. Merlic, Barry C.
Fam and The Regents of University of
California
Awards
Solving Spectral Problems
Overview of NMR Spectroscopy
Notes on NMR Solvents
Types of NMR Spectra
Introduction to IR Spectra
Table of IR Absorptions
NMR Links of Interest
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General
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WebSpectra Technical Notes
NMR at Widener University
Widener University, Pennsylvania
•
Software
Spectrum Archives
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Integrated Spectral Data Base
System for Organic Compounds
National Institute of Materials and
Chemical Research, Japan
Spectroscopic Tools
Organic Structure Elucidation Workbook
University of Notre Dame, Indiana
The FTNMR Free Induction Decay Archive
Pacific Lutheran University, Washington
http://www.chem.ucla.edu/~webspectra/
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•
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Compilation of Educational NMR
Software
University of York, United Kingdom
Compilation of Educational NMR
Software
European Molecular Biology
Laboratory, Germany
ΠΡΟΒΛΗΜΑΤΑ – ΑΣΚΗΣΕΙΣ ΦΑΣΜΑΤΟΣΚΟΠΙΑΣ
NH2
O
CH3
ο-anisidine
1-amino-2-methoxybenzene
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C7H9NO
ο-Ανισιδίνη
1-Αμινο-2-μεθοξυβενζόλιο
ΒΑΣΗ ΔΕΔΟΜΕΝΩΝ ΓΙΑ ΦΑΣΜΑΤΑ
(National Institute of Science and Technology)
Welcome to the NIST Chemistry WebBook
The NIST Chemistry WebBook provides access to data compiled and distributed by
NIST under the Standard Reference Data Program.
The NIST Chemistry WebBook contains:
•
Thermochemical data for over 7000 organic and small inorganic
compounds:
•
Enthalpy of formation
Enthalpy of combustion
Heat capacity
Entropy
Phase transition enthalpies and temperatures
Vapor pressure
Reaction thermochemistry data for over 8000 reactions.
•
Enthalpy of reaction
Free energy of reaction
IR spectra for over 16,000 compounds.
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Mass spectra for over 15,000 compounds.
•
UV/Vis spectra for over 1600 compounds.
•
Gas chromatography data for over 27,000 compounds.
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Electronic and vibrational spectra for over 5000 compounds.
•
Constants of diatomic molecules (spectroscopic data) for over 600
compounds.
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Ion energetics data for over 16,000 compounds:
o
o
o
o
o
o
o
o
o
o
o
o
o
o
Ionization energy
Appearance energy
Electron affinity
Proton affinity
Gas basicity
Cluster ion binding energies
You can search for data on specific compounds in the Chemistry WebBook based on
name, chemical formula, CAS registry number, molecular weight, chemical structure, or
selected ion energetics and spectral properties.
http://webbook.nist.gov/
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Standard Reference Data
Online Chemistry
Gateway Databases WebBook
Data Program
Hydroquinone
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Formula: C6H6O2
Molecular weight: 110.11
IUPAC International Chemical Identifer:
o InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
o Download the identifier in a file.
CAS Registry Number: 123-31-9
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d Mol file.
Other names: 1,4-Benzenediol; p-Benzenediol; p-Dihydroxybenzene; p-Dioxybenzene; pHydroquinone; p-Hydroxyphenol; Arctuvin; Benzohydroquinone; Benzoquinol; Diak 5;
Eldopaque; Eldoquin; Hidroquinone; Hydroquinol; HE 5; Phiaquin; Quinol; Tecquinol; Tenox
HQ; 1,4-Dihydroxybenzene; 4-Hydroxyphenol; p-Dioxobenzene; Hydrochinone; αhydroquinone; β-quinol; Artra; Benzene, p-dihydroxy-; Black and White Bleaching Cream;
Derma-Blanch; Dihydroxybenzene; Hydrochinon; Hydroquinole; HQ; Idrochinone; Melanex;
NCI-C55834; Tequinol; USAF ek-356; 1,4-Dihydroxy-benzeen; 1,4-Dihydroxy-benzol; 1,4Dihydroxybenzen; 1,4-Diidrobenzene; UN 2662; Dihydroquinone; Aida; component of Artra;
Eldopacque; Eldopaque forte; Eldoquin forte; Hydroquinone, 1,4-benzenediol; pHydroxybenzene; Solaquin forte; Tecquinol tech. grade
Information on this page:
o Infrared Spectrum
o References
o Notes / Error Report
Other data available:
o Gas phase thermochemistry data
o Condensed phase thermochemistry data
o Phase change data
o Reaction thermochemistry data
o Henry's Law data
o Gas phase ion energetics data
o IR Spectrum
o Mass Spectrum
o UV/Visible Spectrum
o Gas Chromatography
Options:
o Switch to calorie-based units
Infrared Spectrum
Go To: Top, References, Notes / Error Report
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Notice: Except where noted, spectra from this collection were measured on
dispersive instruments, often in carefully selected solvents, and hence may
differ in detail from measurements on FTIR instruments or in other chemical
environments. More information on the manner in which spectra in this
collection were collected…
http://webbook.nist.gov/cgi/cbook.cgi?ID=C123319&SI&Type=IR-SPEC&Inde.
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http://webbook.nist.gov/cgi/cbook.cgi?ID=C123319&Units=SI&Mask=200
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http://webbook.nist.gov/cgi/cbook.cgi?
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ΒΑΣΗ ΔΕΔΟΜΕΝΩΝ ΓΙΑ ΦΑΣΜΑΤΑ (CHEM EXPER)
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http://newsearchch.chemexper.com/cheminfo/servlet/org.cheminfo.applet.nemo.
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http://newsearchch.chemexper.com/cheminfo/servlet/org.cheminfo.applet.nemo.
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ΠΡΟΒΛΗΜΑΤΑ ΓΙΑ ΦΑΣΜΑΤΑ ΟΡΓΑΝΙΚΩΝ ΕΝΩΣΕΩΝ
http://www.nd.edu/~smithgrp/structure/welcome.html
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Problem 7 - IR spectrum
C6H10 : MW = 82
Problem 7 - 1H NMR spectrum (CDCl3, 500 MHz)
http://www.nd.edu/~smithgrp/structure/p7x.html
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Problem 7 - 13C NMR spectrum (CDCl3, 125 MHz)
http://www.nd.edu/~smithgrp/structure/workbook.html
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ΦΩΤΟΓΡΑΦΙΕΣ ΦΑΣΜΑΤΟΦΩΤΟΜΕΤΡΩΝ
ΤΕΧΝΙΚΩΝ ΦΑΣΜΑΤΟΣΚΟΠΙΑΣ
ΥΠΕΡΑΓΩΓΙΜΩΝ ΜΑΓΝΗΤΩΝ
ΔΙΑΤΑΞΕΙΣ ΧΡΩΜΑΤΟΓΡΑΦΩΝΦΑΣΜΑΤΟΜΕΤΡΩΝ ΜΑΖΩΝ
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