1 st day Basic Training Course

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1 DATES AND LOCATIONS

13-14 April 2015 – Princeton Marriott at Forrestal, 100 College Road East, Princeton NJ 08540, New Jersey 16-17 April 2015 – Hotel Nikko San Francisco 222 Mason Street, San Francisco, CA 94102

PROGRAM

1

^st

day – Basic Training Course

MORNING: 8.30-9.00 BREAKFAST

9.00-13.30 MORNING SESSION (WITH BREAK IN THE MIDDLE)

 Check software installation and data sharing

 NMR in a Nutshell

 Open and process FID: FT, phase, baseline correction

 Input of information: chemical shifts, multiplets and integrals

 Molecules

 Assignment

 Creating reports

 Sets of spectra (1D and 2D)

Templates

1

^st

day – Workshop

AFTERNOON:15.00-16.30

WORKSHOP 1: STRATEGIESFORSTRUCTURALELUCIDATION AFTERNOON:17.00-18.30

WORKSHOP 2: QNMRANDPURITYDETERMINATION

2

^st

day – Advanced Training Course

MORNING: 8.30-9.00 BREAKFAST

9.00-13.30 MORNING SESSION (WITH BREAK IN THE MIDDLE)

 Advanced 1D Processing: Linear Prediction, Synthetic Spectra...

 Advanced 2D Processing: Linear Prediction, Covariance, NUS...

 Spectra Arithmetics (Add/Subtract etc.)

 Assignment and Automatic Assignment

 Predicting spectra

 Verify Spectra

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2

^nd

day - Workshops:

AFTERNOON:15.00-16.30

WORKSHOP 1: ADVANCED APPROACHES TO QUANTITATION (including SMA) AFTERNOON:17.00-18.30

WORKSHOP 2: CHEMOMETRICS OF NMR(with Mnova) 1. Open an array of 1D or 2D spectra:

2. Peak alignment over a stacked plot of 1D spectra

3. GSD over a stacked plot of 1D spectra (saving synthetic spectra in one click) 4. Untargeted analysis

5. Targeted analysis (just a flavour of application of SMA)

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3

E XPANDED P ROGRAM

1

^st

day – Basic Training Course

MORNING:

1. Check software installation and data sharing 2. NMR Theory in a Nutshell

3. Open and Process FIDs:

i. discussion of Edit Preferences NMR import option;

ii. discuss zero filling/apodization iii. discuss phase correction algorithms, iv. discuss baseline

v. discuss referencing methods

vi. discuss of signal suppression VS definition of blind regions and cut regions and then execution of phase correction and baseline correction

vii. presentation of the most useful shortcuts since now: zoom, expansion, annotation, open, save

viii. visualizing spectral parameters (TableParameters) ix. discuss Preferences panel

4. Peak picking analysis:

i. Discuss peak picking options:

ii. Discuss the GSD feature (classification) iii. Discuss the Peak Table and reporting 5. Integration:

i. Sum VS Peak modes

ii. Manual VS Automatic modes

iii. Discuss Integral Table (customization of tables) 6. J-Coupling and Multiplets:

i. Multiplicity and magnitude of Js ii. Pascal’s triangle

iii. Multiplet Analysis: Automatic vs Manual 7. Processing Template and Reporting:

i. Discuss how to create and use Processing Templates ii. Tables and Reports... and vice versa

iii. Discuss general software handling tips iv. Discuss Layout Templates

8. Open a set of spectra (1D and 2D):

i. Open one by one (ctrl+o) ii. Drag&Drop folders into MNova iii. Multiopen scripts

9. 2D NMR Basics i.

ii. Correlations between the same nuclei or different

iii. Discussion in details of 2D Processing: Referencing, Phasing, Baseline Correction, Peak picking, Integration

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4 10. Open or Draw a molecule:

i. Discuss different input format ii. Draw a molecule

iii. View a molecule in 3D iv. Show compounds Table

v. Discuss Edit Atom Data window (double click on atom) VS Assignment Table editing vi. Linking spectra to a molecule and its implication in assignment process

11. Assignment:

i. General concept of assignment, prediction and structure elucidation ii. Molecular fingerprint

iii. Manual assignment: discuss general strategy (using multiplets) iv. Discuss Assignment properties

v. Automatic Assignment:

i. General discussion of the strategy: AnalysisAssignmentsAuto ii. Manual intervention post Auto Assignment: swap assignment 12. Prediction

i. Discuss NMR Predict Desktop ii. Discuss Prediction Preferences iii. Assisted Assignment by Predictions

2

^nd

day – Advanced Training Course

1. Advanced Processing:

i. discussion about Forward Linear Prediction and Backward Linear Prediction in 1D and 2D

ii. discussion about Group Delay (Bruker data) iii. discuss Advanced Window Functions iv. generation Synthetic Spectrum

v. using Reference Deconvolution vi. using Signal Suppression vii. using Resolution Booster

viii. discussion about Non-Uniform Sampling (NUS) 2. Mathematical operation with spectra:

i. Symmetrization / Covariance NMR ii. Arithmetic with spectra

3. Spin simulation:

i. Simulating a spectrum from the Multiplet Analysis ii. Example of simulation of an A3X2 system

iii. Adding spin systems for the same molecule: fragments of the molecule that can be simulated separately

4. Getting the most of NMR prediction: understanding prediction approaches i. Prediction of X nuclei spectra

ii. Prediction of DEPT type of spectra iii. Prediction of HSQC type of spectra

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5 iv. Prediction database and server-based prediction (with Modgraph) and how to Update

Prediction Database

v. Searching in Prediction Database: Tag Search, Browse Database vi. Discuss Advanced Prediction Capabilities and Verification 5. Advanced data analysis:

i. Fitting NMR features (peak height, peak position, peak integral) with custom equation ii. Example of DOSY

iii. Example of T1 relaxation iv. Example of pH measurements

v. Example of Reaction monitoring

Workshop: Strategies for Assignment

i. Check plugin installation installation and data sharing ii. Assignment Using Modern NMR Methods:

a. 2D NMR experiments and correlations through bond and space b. Choosing experiments for assignment

c. De-novo Assignment Strategies

iii. Run a complete assignment of a molecule (basic part)

iv. Associate multiple compounds to a set of spectra (advanced part) v. Appendixes:

a. Shielding and deshielding concepts

b. Electronegativity of substituents and chemical shifts c. NMR tables: chemical shifts and scalar couplings

Workshop: qNMR and Purity

i. Check plugin installation installation and data sharing ii. Basics of qNMR spectroscopy:

a. Fundamental relationship b. Relative quantitation method

c. Absolute quantitation method and Purity

iii. Discussion about what affects accuracy and precision in qNMR iv. Strategies in qNMR: referencing techniques:

a. CALIBRATION-CURVE method b. STANDARD-ADDITION method

c. ARTIFICIAL SIGNALS (ERETIC, ARTSI, …) d. PULCON

v. Integration via Data Analysis:

a. The easiest and quickiest way

b. Working on an array of data (either 1D or 2D) vi. qNMR Concentration module

a. Description of the plugin

b. Direct determination of concentrations on three example datasets

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6 c. Discussion about the use of internal reference /ERETIC as well as PULCON type of

calibration vii. qNMR Purity module

Workshop: Advanced Approaches to Quantitation

i. Check plugin installation installation and data sharing ii. qNMR analysis of complex systems:

a. Experimental approach: 2D qNMR

b. Theoretical approach: Peak Fitting / Deconvolution iii. Simple Mixture Analysis (targeted profiling):

a. Description of the SMA module

b. Exploring different Experiments and Formula constructs c. setup of an SMA analysis: construction of a small Experiment d. running an SMA analysis

Workshop: Chemometric with MNova

i. Check plugin installation installation and data sharing

ii. Chemometrics in NMR, general overview of Univariate and Multivariate Analysis iii. Principal Component Analysis (PCA)

a. Simplify to Survive b. What is PCA?

iv. From Spectra to Matrix: a practical overview a. Peak alignment strategies

b. Binning: discussion about Sum vs GSD binning c. Data Pre-treatment:

i. Normalization ii. Scaling (centering) iii. Transformation v. Working with PCA module

a. running full analysis together

b. interpreting results (score and loading plots)