Workshop Syllabus

Thank you to all presenters for your contributions to a successful workshop.  Presentation materials will be posted below for all days, as they become available.  In addition, video streams will be posted for Tuesday - Thursday.

All content posted here is for individual use only and may not be distributed in any form without permission from the author.

Day 1 [Mon 6/26/17]

Introductions

Introduction to NMRbox workshop [9:00-9:15am]
Jeff Hoch, UConn Health

Introduction to NMRbox VM [9:15-10:00am]
Adam Schuyler, UConn Health
lecture

Spectral processing and analysis in NMRPipe [10:15-11:45am]
Frank Delaglio, NIST
lecture

Nonuniform Sampling - Part I

Introduction to spectral reconstruction methods [1:00-1:30pm]
Jeffrey Hoch, UConn Health

Fundamentals of nonuniform sampling [1:30-2:00pm]
Adam Schuyler, UConn Health
lecture

Quantile Sampling [2:00-2:15pm]
Levi Craft, Bucknell University
software: QSched

Introduction to data processing [2:30-3:30pm]
Bruce Johnson, CUNY
software: NESTA, IST

Spectral processing and analysis [3:30-4:30pm]
Frank Delaglio, NIST
software: IST, SMILE
lecture

Day 2 [Tue 6/27/17]

Nonuniform Sampling - Part II

Introduction to RNMRTK and MaxEnt reconstruction [9:00-9:30am]
Mark Maciejewski, UConn Health
software: RNMRTK
lecture

Semi-automated reconstruction workflows for NUS experiments [9:30-10:30am]
Mark Maciejewski, UConn Health
software: autonusMaxEnt, hmIST
tutorial

NUS schedule generation tutorial [10:45-11:15am]
Adam Schuyler, UConn Health
software: nus-tool
tutorial

Self-directed NUS reconstruction [11:15am-12:00pm]
Adam Schuyler, UConn Health
software: nus-tool, autonus
tutorial

Assignment I

Fragment Monte Carlo graphical user interface [1:15-2:30pm]
Irina Bezsonova, UConn Health
software: ABACUS
lecture

Introduction to NMRViewJ [2:45-4:00pm]
Bruce Johnson, CUNY
software: NMRViewJ

Metabolomics - Part I

Introduction to dataChord Spectrum Analysis  [4:00-5:00pm]
Bruce Johnson, CUNY
software: dataChord Spectrum Analysis

Day 3 [Wed 6/28/17]

Assignment II

Chemical shift assignment and validation [9:00-9:55am]
Hesam Dashti, NMRbox
software: PINE, ARECA

Metabolomics - Part II

Guided ideographic spin system model optimization [10:10-11:05am]
Hesam Dashti, NMRbox
software: GISSMO

Unique molecular and atom labeling [11:05am-12:00pm]
Hesam Dashti, NMRbox
software: ALATIS

Applications - Part I

Relaxation dispersion [1:00-2:30pm]
Dmitry Korzhnev, UConn Health
software: CPMG_FIT
lecture

Loria Lab relaxation workflows [2:45-4:15pm]
George Lisi, Yale University, 
software: RELAX
lecture

Day 4 [Thu 6/29/17]

Applications - Part II

Chemical shifts and RDCs [9:15-10:30am]
Frank Delaglio, NIST
lecture

Workflow Management

Introduction to High Throughput Computing using HTCondor [10:45-11:25am]
Jon Wedell, BMRB
software: HTCondor
lecture | tutorialHTCondor manuals

Using HTCondor DAGMan to manage workflows [11:25am-12:00pm]
Kumaran Baskaran, BMRB
software: DAGMan
lecture

Introduction to CONNJUR-WB [1:00-2:00pm]
Michael Gryk, UIUC
software: CONNJUR-WB
lecture

Introduction to YesWorkflow [2:15-3:15pm]
Michael Gryk, UIUC
software: YesWorkflow
lecture


workshop logistics