The NMR and Mass Spectrometry Facilities are presenting a four week seminar series in which we will review basic NMR and mass spectrometry concepts. We will also introduce the types of experiments that are commonly used for structural determination and confirmation in our facilities. The purpose is to give students an overview of how these services may be used to further their research.  On each date, approximately one hour will be spent covering NMR and a second hour will spent on mass spec. 

Graduate students, undergraduates, and postdocs working in any research area that utilizes the analytical facilities are welcomed. 

Dates and Locations:

Sat. Feb 18, 2017  9:30 am - 11:45 am  WEL 2.308 
Sat. Mar 11, 2017  9:30 am - 11:45 am WEL 2.308

Sat. April 1, 2017  9:30 am - 11:45 am  WEL 2.308 
Sat. May 6, 2017  9:30 am - 11:45 am WEL 2.308 

The NMR portion will be interactive. Please bring your laptop with Filezilla Client and Mestrenova installed so that you can practice retrieving data sets from the NMR server and follow along with spectral processing (licensing instructions for Mestrenova installation are attached.)

NMR files used during the seminars can be found here:

https://drive.google.com/drive/folders/0B9RhRZQeH0OscTRvSl9pOVFCZWc

We will begin by processing 1D data sets in order to briefly review the features of proton NMR. The influences of functional groups, steric compression, and magnetic anisotropy on chemical shifts will be addressed, in addition to integration and quantitative analysis.  Magnetic equivalence will be reviewed, and interpretation of geminal, vicinal, and long-range coupling constants will be covered. A brief overview of carbon NMR, including sensitivity, C-H coupling and decoupling, and chemical shifts will follow. In the bulk of the NMR portion of the session, students will be guided through the processing and interpretation of real two-dimensional data, including COSY, NOESY, HSQC, and HMBC. Example problems, using data shared by researchers in the department, will be provided throughout. We will focus on how researchers’ structural questions were answered using NMR.

The mass spectrometry section will aim to be a practical guide for chemists.  It will likely be split into three sections: Basic Concepts, Practical Applications, and Existing Capabilities. Basic Concepts will cover such things as mass spec resolution, difference between exact mass and molecular mass, accurate mass measurements, mass defect, expected range of mass errors, “soft” and “hard” ionization methods, nitrogen rule, library searches (for EI spectra) effect of multiple charges, and isotope patterns (highly useful and often overlooked). I’m hoping to make this as interactive as possible with a mixture of lecture sessions and practice questions. Practical Applications will be slanted towards our existing instrumentation, especially the walk up LCMS systems. Topics will include a very brief overview of reversed phase liquid chromatography, applicability of different ionization methods, sample preparation, details about the functionality of the LCMS systems (UV detector, ESI ionization, APCI ionization). Examples of samples run in the facility will be will be presented using Chemstation and Xcalibur software programs. The aim is to show how useful information can be extracted from what initially appears to be worthless data.  Existing Capabilities will be a brief summary of our instrumentation, including what we can and cannot do. We will end with a summary of which software is used to view which type of data, and where terminals with that software can be found.

The mass spectrometry seminar PowerPoints can be found here:
https://sites.google.com/site/utaustinmassspec/seminars

Download our recommended isotope calculator before the first seminar. This can be found at:https://utexas.app.box.com/s/c723hbp0d7lrub2zciba0sbitk7ddefy 
(The .exe file is the actual calculator but you need to download all the files for it to work correctly. Presumably this only runs on Windows.)