BAZE SPEKTARA (UV/Vis, MS, IR, NMR)

1. NIST Chemistry Webbook: NIST baza spektara sadrži kemijska i fizička svojstva preko 40000 spojeva.

 

2. SDBS: SDBS baza spektara sadrži spektre preko  34000 spojeva: EI-MS)- 24700 spekatra; FT-IR - 52500 spektara, 1H NMR - 15400 spektara, 13C NMR - 13600 spekatra, Raman - 3500 spekatra,  i ESR - 2000 spektara.

 

3. PHEROBASE: Pherobase je besplatna baza podataka feromona i signalnih spojeva koja sadrži informacije o spektru masa (MS), Kovats-evom indeksu zadržavanja (više od 12000 spojeva), NMR-u, sintezi, kemijskoj formuli, 2D i 3D kemijskoj strukturi većine od uključenih spojeva.

 

4. Madison-Qingdao Metabolomics Consortium Database: This database, which is maintained by the National Magnetic Resonance Facility at Madison, is a resource for metabolomics research based on nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS). The goal of the Madison-Qingdao Metabolomics Consortium Database (MMCD) has been to support high-throughput NMR and MS approaches to the identification and quantification of metabolites present in biological samples. MMCD currently serves as a hub for information on small molecules of biological interest gathered from electronic databases and the scientific literature. Each metabolite entry in the MMCD is supported by information in an average of 50 separate data fields, which provide the chemical formula, names and synonyms, structure, physical and chemical properties, NMR and MS data on pure compounds under defined conditions where available, NMR chemical shifts determined by empirical and/or theoretical approaches, calculated isotopomer masses, information on the presence of the metabolite in different biological species, and extensive links to images, references, and other public databases, such as the Kyoto Encyclopedia of Genes and Genomes (KEGG) and PubChem. The MMCD search engine supports versatile data mining and allows users to make individual or bulk queries on the basis of experimental NMR and/or MS data plus other criteria.

 

5. Biological Magnetic Resonance Data Bank. A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules

 

6. Spectral Database for Instructors. Site where you can access raw 1H NMR data. Possibly the most useful is the Spectral Database for Instructors, which has a small database of 1H, 13C and 2D spectra available for download. The data are in Bruker format (fid, acqus for 1D and ser acqus, acqu2s for 2D).

 

7. UW-SP Chemistry Department Instrument Data Server

 

8. http://www.hmdb.ca/downloads

 

9. SIGMA ALDRICH: Osnovna fizička svojstva sa spektrima.

10. MPDB MassBank, Research Center for Medicinal Plant Resources, NIBIOHN

11. The official database of Japanese Conference on the Biochemistry of Lipids (JCBL)

12. Erno Pretsch,Philippe Buhlmann.Tables of Spectral Data

http://bionmr.unl.edu/courses/chem991a_-_intro_to_nmr/information/Tables.pdf

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13. Pretraživanje metabolita:

• The Human Metabolome Database (HMDB)

• LIPID maps structure Database (LMSD)

• ReSpect (RIKEN MSn Spectral database for phytochemicals)

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BILJNE PORODICE I ETERIČNA ULJA:

 

1. Angiosperm Phylogeny Website

 

2. Catalogueoflife. Indexing world known species (include their number)

 

3. BILJNE PORODICE U SVIJETU . The Plant List includes 1,064,035 scientific plant names of species rank. Of these 350,699 are accepted species names. The Plant List contains 642 plant families and 17,020 plant genera.

 

4. Metabolite database: glucosinolates

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5. Radovi Kjaera

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6. Dr. Duke's Phytochemical and Enthnobotantical Databases. Data are the latest available. Unless otherwise noted all references are to Duke, James A. 1992. Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.

 

7. FLORA CROATICA DATABASE: FCD trenutno sadrži 8 podrazreda, 19 nadredova, 56 redova, 189 porodica, 1088 rodova, 4521 vrsta i 1167 podvrsta. Ukupan broj vrsta i podvrsta: 5010

 

8. ESSENTIAL OIL DATABASE: Access to the Essential Oil University reference database is available, FREE OF CHARGE but you must create an account with the site first. The Essential Oil Chemical Reference database contains thousands of literature references and GC/MS reports for most any oil you may be seeking information regarding. Each citation will list the title of the article, authors names, title and page numbers of the journal referenced, and the complete chemical breakdown of the oil as reported in the article. Â Searches can be done by oil name, botanical name, chemical name or CAS#. In addition, chemical structures are available for many of the chemical components along with circular links to show you all the oils that contain a specific component and at what percentage.

 

PROGRAMI

1. SPINWORKS: besplatni program za obradu spektara NMR. Uputstva za rad:

a) Video Introduction to this Channel

b) Setting Startup Options and Plot Options in SpinWorks 3.1

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c) 1D Proton Spectrum Processing with SpinWorks 3.1

d) Phasing 1D NMR Spectra Under SpinWorks 3.1.x

e) J-values and how to measure them with the cursor tool in SpinWorks 3.1

f) 1D Carbon Spectrum Processing with SpinWorks 3.1

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g) 2D 1H-13C HSQC Processing with SpinWorks 3.1

h) 2D 1H-1H DQF-COSY Processing with SpinWorks 3.1

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2. MESTRENOVA: program za obradu spektara NMR. Uputstva za rad:

a) MNova NMR analysis: a) prvi dio; b) drugi dio; c) treći dio

b) NMR connectivity

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3. Baza podataka of NMR spektara: This is a web-based approach that enables to assign a chemical structure to the corresponding NMR spectrum by simply drawing lines between atoms and automatically characterized signals. Predicts MS, 1H NMR, 13C NMR, COSY, HMBC/HSQC. Moreover, we provide a way to recreate NMR spectra from published in-line experimental parts

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4. OSIRIS Property Explorer. The OSIRIS Property Explorer lets you draw chemical structures and calculates on-the-fly various drug-relevant properties whenever a structure is valid. Prediction results are valued and color coded. Properties with high risks of undesired effects like mutagenicity or a poor intestinal absorption are shown in red. Whereas a green color indicates drug-conform behaviour.

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5. ArgusLab: ArgusLab je besplatni program za modeliranje molekula, crtanje, i dizajniranje lijekova .

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6. Eni Generalić: Nezaobilazni besplatni programi za svakog kemičara su programi našeg KTF-ovca Enija. Jedan od programa koje bi naročito preporučio svakom kemičaru koji treba pripremiti otopine za eksperimente je Solution Calculator 13.09. Solution Calculator je koristan alat koji olakšava računanje potrebnih količina kemikalija.(u obliku čvrste soli ili otopine) potrebnih za pripremu otopine željene koncentracija. Program daje detaljnu recepturu s izračunom i postupkom za pripremu otopine traženog sastava.

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