TopSpin 3.5 Tips and Tricks. Nicole Kruse US Applications Pre PANIC Workshop February 20 th 2017
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1 TopSpin 3.5 Tips and Tricks Nicole Kruse US Applications Pre PANIC Workshop February 20 th 2017
2 Non-Uniform Sampling Incorporated into TopSpin 3.0 Higher Resolution NUS HSQC NS = 2 TD = % Expt = 20 minutes Regular HSQC NS = 2 TD = 256 Expt = 20 minutes Less Time NUS HSQC NS = 2 TD = % Expt = 2 minutes
3 Non-Uniform Sampling FREE in TopSpin 3.5 Compressed Sensing Mode of Processing 2D Data with the IST algorithm No Longer Requires a NUS license ** Much Improved IST algorithm in TS 3.5pl6
4 Non-Uniform Sampling FREE in TopSpin 3.5 Cyclosporine hsqcedetgpsisp2.3-2k x NUS IST IRLS No Virtual Echo Virtual Echo
5 Non-Uniform Sampling FREE in TopSpin 3.5 If you have the license additional options are available IRLS Algorithm mdd_csalg Virtual Echo mdd_csve # Iterations mdd_csniter An option even without license, but reduced data quality with IST algorithm
6 Non-Uniform Sampling FREE in TopSpin 3.5 Cholesterol Acetate hsqcedetgpsp.3-2k x 3.125% NUS IST IRLS No Virtual Echo Virtual Echo
7 Non-Uniform Sampling FREE in TopSpin 3.5 Cholesterol Acetate hsqcedetgpsp.3-2k x 3.125% NUS Virtual Echo? Algorithm # Iterations Time No IST / pl5 0 60:00 No IST / pl6 0 00:50 No License Required Yes IST 0 00:50 No IRLS 0 00:40 Yes IRLS 0 00:40 Yes IRLS 2 00:12
8 Non-Uniform Sampling FREE in TopSpin mg/ml Cholesterol Acetate hsqcedetgpsp.3-2k x 1K Algorithm = IRLS ; Virtual Echo = True ; # Iteration = 2 NUS = 12.5% NUS = 6.25% NUS = 3.15% mdd_csniter 2 12 seconds NUS = 3.15% mdd_csniter 8 22 seconds
9 Setting Gradient Parameters gppp Python Program in 3.5pl6 Start with a Parameter Set change to a pulse sequence with new/different gradients
10 New GxP Functionality in TS 3.5pl6 lockdataset Protects the contents of EXPNO and PROCNO against modification, deletion or overwriting Freeze a particular folder, yet sill create a new PROCONO for the same data which can be modified lockdatset is a command can be added to AU programs Most useful in a GxP environment Automatic acquisition & processing in PROCNO 1 Digital signature with the command esign Execution of lockdataset to protect from modifications wrp 2 creates a new PROCNO rep 2 switches to this new PROCNO Further interactive processing if desired
11 New Features In IconNMR Version 5 - TopSpin 3.5
12 Importing A Spreadsheet - Improved/Expanded Options Previously had limited options for importing: o Sample Name o Solvent o Experiment o Originator Information Defined Nomenclature for columns [COL_x]
13 Importing A Spreadsheet - Improved/Expanded Options Additional options available o Experiment # o Parameters to Change Flexible Column Definition o Starting in TS label the column in the Excel sheet, and use that label in ICON
14 Importing A Spreadsheet - Improved/Expanded Options Icon has long been able to AUTOMATICALLY import external setup files when they are copied to a defined directory e.g. C:\bruker\topspinx.x\prog\tmp Easy to set up the process to periodically copy the file to this location Cumbersome to generate the file with the correct format Can now automatically import an Excel file
15 Importing A Spreadsheet - Improved/Expanded Options In TopSpin 3.5 Copy the Excel file to the defined directory e.g. C:\bruker\topspin3.5\prog\tmp The spreadsheet will be automatically imported according to previously defined specifications After import, the sheet will be moved to C:\bruker\topspin3.5\prog\tmp\save Tip do not save as directory from Excel to the \prog\tmp folder. Excel will mark the file as in use and IconNMR cannot move the file away
16 Sample Jet & SampleXpress - Barcode Support Without LIMS System or SampleTrack Directly from GUI and/or EXCEL import Barcode is entered, and sample is placed anywhere in the sample changer
17 Sample Jet & SampleXpress - Barcode Support IconNMR can be configured to use barcode ID s instead of holder numbers!
18 Easy Setup can be even easier Further reduce the options presented to the user, independent of what is set in the configuration for users Still have the traditional experiment table with all options open to the user if desired
19 Other Changes in Icon Configuration - Priority AND Day/Night Priority Enabled No Priority access for an individual user Previously No access to priority or night que TopSpin 3.5 Priority option disabled Still have day/night que options
20 Other Changes in Icon Configuration - Archiving in Multiple Directories Previously only a single directory per user was possible o Each user could have a different one, but only one. Now it is possible to specify multiple directories for each user o Each user can have different and multiple archive locations 1) Save to the spectrometer 2) Archive to a workstation where data can be modified, deleted 3) Archive a back-up copy to a central server where the data is not modified
21 Other Changes in Icon Configuration - Options Now supports secured or authenticated s from a smtp server Option for HTML format for more attractive s Use your own pictures: In the home directory of the user who starts Icon: IconNMR-Mail-Logo.png IconNMR-Mail-Seperator.png
22 Other Changes in Icon Configuration - Web Interface Options Allow users to login with standard ICON passwords No longer have to define manually or not use More options for downloading spectra from the web-page
23 Other Changes in Icon Configuration - Additional Accounting Options Reports can now be broken down by originator items Report output now available in spreadsheet (csv) format
24 Other Changes in Icon Configuration - Import/Export Configuration Same ICON configuration on multiple Instruments Saves/Restores the complete IconNMR configuration to a single.xml file o Back up your ICON configuration o Transfer to a different instrument Assumes that you have the same experiments / parameter sets on each instrument
25 Other Changes in Icon Configuration - Virtual Parameter Sets Old way of creating an experiment for ICON-NMR o Read suitable Bruker parameter set o Modify desired parameters o Check acquisition with xaua o Check processing with xaup o Store the parameter set under a new name (wpar) o Make the new experiment available for selected users To transfer to a different instrument o Copy/paste parameter set <TOPSPINHOME>/exp/stan/nmr/lists/par/user o Run paracon to convert everything (field, routing etc) as necessary for other spectrometer
26 Other Changes in Icon Configuration - Virtual Parameter Sets NEW way. Virtual Parameter Sets o On the Fly modifications to standard Bruker parameter Sets The standard parameter sets are on all Bruker instruments Virtual Parameter set information gets saved with ICON configuration
27 Other Changes in Icon Configuration - Virtual Parameter Sets Copy optimized parameters from one experiment to another in automation
28 Just a Reminder - The Dynamics Center
29 The Dynamics Center - Current version is The Dynamics Center contains a general dynamics part which is FREE to use if a TOPSPIN_1D license is available
30 Copyright 2014 Bruker Corporation. All rights reserved. Innovation with Integrity
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