Project 3 – Chemical Equilibrium & Kinetics

Handout for Project 3 (Prof. Jeff Yarger)

Computational

• ASU Research Computing Resources – Agave Computer Cluster (access for CHM 343 students)
• PchemLab YouTube Videos
  • Specific Video on keto-enol equilibrium related to Project 3.
• Computational References and Resources

Cloud /Remote NMR Lab

• NMR Educational Resources
  • http://www.cis.rit.edu/htbooks/nmr/nmr-main.htm.  Basics of NMR, online interactive textbook by Joseph P. Hornak, PhD
  • http://www-keeler.ch.cam.ac.uk/lectures/Irvine/.  Lecture notes from James Keeler, author of the excellent NMR textbook Understanding NMR Spectroscopy
  • http://u-of-o-nmr-facility.blogspot.com/NMR Blog from the University of Ottawa.
  • http://www2.chemistry.msu.edu/faculty/reusch/VirtTxtJml/Spectrpy/nmr/nmr1.htm Animated brief introduction to NMR.
  • http://www.grandinetti.org/resources/Teaching/Chem7160/Notes/NMRftp.pdf.  NMR resource including discussions of NMR history, basic and advanced theory, discussion of major NMR topics such as relaxation, chemical shift, exchange, multi-dimensional NMR, hardware reviews, and much more.
  • https://www.khanacademy.org/science/organic-chemistry/spectroscopy-jay/proton-nmr/v/introduction-to-proton-nmr. Excellent series of videos from Khan Academy, introducing Proton NMR concepts.
• Practical NMR Resources
  • Remote and Automated NMR Systems at ASU.
    • Videos – Vimeo (ASU NMR Instruments).
  • NMR solvent chart from Cambridge Isotopes
  • http://www.bruker-nmr.de/guide/eNMR/chem/NMRnuclei.html NMR Periodic Table
  • http://www.pascal-man.com/ Good resource for papers and links on solid state and quadrupolar NMR
  • http://www.nmrdb.org/new_predictor/.  Online resource for predicting standard 1D and 2D NMR spectra
  • http://www.chenomx.com – this is Chenomx web-site where you can download free evaluation version of Chenomx NMR Suite, find User Guide, library of compounds and other useful information.
  • http://www.chemspider.com/.  Good resource for information on organic compounds. Often times there are either simulated or user-submitted NMR spectra available.
  • http://sdbs.db.aist.go.jp/sdbs/cgi-bin/cre_index.cgi?lang=eng   Spectral Database of Organic Compounds
  • http://www.chem.wisc.edu/areas/reich/chem605/index.htm.  very useful website for a course in structure determination using NMR.  Included are chemical shift ranges, J-coupling values, relaxation and NOE discussions, and much more.  University of Wisconsin-Madison
  • http://matematicas.udea.edu.co/~carlopez/practical_guide_nmr_1994_2002.pdf.  Guide for multiplet analysis of 1H NMR spectroscopy
  • Shimming Ain’t Magic – Practical guide for how to shim an NMR spectrometer by hand.
  • http://chem.ch.huji.ac.il/nmr/.  Excellent NMR resource that includes information on both common and rare NMR nuclei, liquid-state and solid-state NMR information, multi-dimensional NMR techniques, NMR relaxation, and much more.
  • http://www.cryst.bbk.ac.uk/PPS2/projects/schirra/html/home.htm   Introduction to structure determination of proteins using NMR.
  • http://www.bmrb.wisc.edu/.  Biological Magnetic Resonance Data Bank.  View and submit NMR spectroscopic data for biological macromolecules and metabolites.
  • http://www.protein-nmr.org.uk/.  A practical guide to protein NMR – Assignment strategies, software links, general NMR information
  • http://www.nmr2.buffalo.edu/resources/edu/matr/nmr2_2004.pdf – brief introduction to NMR Spectroscopy of Proteins
  • http://www.theresonance.com/  General NMR news, recent research highlights, video webinars. Powered by Bruker.
  • http://www2.chemistry.msu.edu/facilities/nmr/NMR_Artifacts.html  List of common NMR artifacts and problems, and troubleshooting suggestions
• NMR Software
  • Mestrenova – Leading NMR data processing software. (also available at myapps.asu.edu for students)
    • Installation and licensing details can be found through myApps: https://myapps.asu.edu/app/mnova. Please note you will need to be running Cisco VPN both on and off campus while using the software to license it: https://asu.service-now.com/kb_view.do?sysparm_article=KB0015179
  • Bruker Topspin 4 – Free data processing software license for academic users. You must register for an account using .edu email address.
  • DMFit – leading solid-state NMR fitting tool for SSNMR data analysis
  • NMRBox – Virtual Machine with pre-installed NMR software and tools, including Topspin, MestreNova, NMRPipe, DOSY Toolbox, and many more.

Data & Error Analysis (Reporting)

• YouTube PchemLab Channel (Several Videos on General Error Analysis, Rubrics and Reports)
• Canvas – Handouts and Info on Reports, Error Analysis and Data Analysis (Copyrighted material, so only available at ASU Canvas for students enrolled in CHM 343).