multiplet analisys tutorialnmrlab.chem.upenn.edu/s/mana-tutorial.pdfautomatic multiplet definition...
TRANSCRIPT
![Page 1: Multiplet Analisys Tutorialnmrlab.chem.upenn.edu/s/mana-tutorial.pdfAutomatic Multiplet Definition You may define multiplets automatically: - in whole displayed region - in manually](https://reader035.vdocuments.site/reader035/viewer/2022070216/611a89c247fd911bbf50a567/html5/thumbnails/1.jpg)
Multiplet Analysis Tutorial
TopSpin
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Contents
Automatic Multiplet Definition
Manual Single-Level Multiplet Definition
Working with Multiplets
Defining multiplet structure correlation
Report dialog and export to JMR and Japanese patent format
Manual Multi-Level Multiplet Definition
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Automatic Multiplet Definition
You may define multiplets automatically:- in whole displayed region- in manually selected region
The procedure:- Open required dataset- Do Peak Picking first- Enter Multiplet Analysis- Use automatic multiplet definition features
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Automatic Multiplet Definition: Peak Picking
Step 2: Type ‘pp’ command in the command line, choose required options in the dialog and press ‘Ok’
Step 1: Double click required dataset in the browser to open it
Peak Picking must be performed before entering into Multiplet Analysis mode in case of using of automatic multiplet definition feature
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Automatic Multiplet Definition: Peak Picking
See peaks over the spectrum as a result of the peak picking operation
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Enter Multiplet Analysis
(Optional) Scroll and zoom required spectrum range where you want to find multiplets automatically
Type ‘mana’ command in the command line and press enter
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Automatic Definition in Displayed Range
Click this button to define multiplets in whole displayed spectrum range
See multiplets defined
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Automatic Definition in Selected Range
Click this button to define multiplets in manually selected range
- Press left mouse button and drag to other side of the required range
- Release mouse
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Automatic Definition in Selected Range
See multiplets defined
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Multiplet Options Dialog
Features:
-Define automatic multiplet definition options
-Define manual multiplet definition options
-Define display options
Click here to open dialog
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Multiplet Options
The following options affect automatic multiplet definition algorithm:
Coupling tolerance shows maximal difference between coupling constants J (the distances between peaks) which still allows to add a peak to a multiplet
Intensity tolerance shows maximal difference between peak intensities which still allows to include such peaks into a multiplet
Maximal coupling defines maximal possible coupling constant J
The algorithm tries to find multiplets of Maximal multiplicity or less
Create singlets shows if singlets should be created
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Manual Single-Level Multiplet Definition
There are three methods to define a singe-level multiplet manually or semi-automatic:
- Define single-level multiplet by region
- Define single-level multiplet by selecting peaks manually
- Define single-level multiplet using the ‘Free Grid’ feature
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Define single-level multiplet by region
- Click this button to define one singe-level multiplet in manually selected range
- Press left mouse button and drag to other side of the required range
- Release mouse
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Define single-level multiplet by region
See multiplet defined
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Define single-level multiplet manually
- Step 1: Click this button to activate manual multiplet definition mode
- Step 2: Move cursor to a peak which should be added to a multiplet and click (Repeat for all peaks should be included into a multiplet)
This shows peaks to include into a multiplet
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Define single-level multiplet manually
- Step 3: Click right mouse button and choose ‘Define multiplet’ from the context menu
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Define single-level multiplet manually
See multiplet defined
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Define single-level multiplet using Free Grid
- Step 1: Click this button to activate the ‘Free Grid’ mode
- Step 2: Right-click and choose number of peaks should be included into a multiplet
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Define single-level multiplet using Free Grid
- Step 4: Move the cursor to place the grid lines onto peaks should be included into a multiplet
- Step 5: Click left mouse button
- Step 3: Click a peak within a multiplet
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Define single-level multiplet using Free Grid
See multiplet defined
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Manual Multi-Level Multiplet Definition
There are three methods to define a multi-level multiplet manually:
- Define multi-level multiplet by coupling existing multiplets of the same structure
- Define multi-level multiplet by coupling existing multiplets by ID
- Define multi-level multiplet using the ‘Coupled Grid’ feature
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Couple Existing Multiplets
- Step 2: Click this button to activate the ‘Couple Existing Multiplets’ mode
- Step 4: Right-click and choose ‘Define Multiplet’
- Step 1: Define single-level multiplets before
- Step 3: Click on each multiplet to include it into a multi-level multiplet
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Couple Existing Multiplets
See multi-level multiplet defined
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Couple Existing Multiplets by ID
- Step 2: Click this button to show the ‘Couple Existing Multiplets by ID’ dialog
- Step 1: Define single-level multiplets before
- Step 3: Type multiplet IDs separated with comma and click ‘Ok’
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Couple Existing Multiplets by ID
See multi-level multiplet defined
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Define multi-level multiplet using Coupled Grid
- Step 2: Click this button to activate the ‘Coupled Grid’ mode
- Step 3: Right-click and choose multiplicity
- Step 1: Define a multiplet manually
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Define multi-level multiplet using Coupled Grid
- Step 4: Move the cursor to place the grid lines onto peaks should be included into a multiplet
- Step 5: Click left mouse button
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Define multi-level multiplet using Coupled Grid
See multi-level multiplet defined
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Working with Multiplets
There are several additional operations can be performed with multiplets:
- Changing multiplet ID / Label
- Shift single multiplet line
- Shift multiplet tree horizontally
- Copy multiplet
- Decouple multiplet
- Select next/previous multiplet
- Shift multiplet tree vertically
- Delete selected multiplet
- Delete all multiplets
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Define Multiplet ID / Label
- Step 1: Click required multiplet to select it
- Step 2: Right-click and choose ‘Define Multiplet Identifier’ from the context menu
- Step 3: Type new multiplet ID and press ‘Ok’
Result
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Shift Single Multiplet Line
- Step 1: Click this button to activate ‘Shift single multiplet line’ mode
- Step 2: Press left mouse button on required peak and drag to the place you want to shift to
- Step 3: Release mouse
Result
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Shift Multiplet Tree Horizontally
- Step 1: Click this button to activate ‘Shift multiplet tree horizontally’ mode
- Step 2: Press left mouse button on the multiplet and drag to the place you want to shift multiplet to
- Step 3: Release mouse
Result
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Copy Multiplet
- Step 1: Click this button to activate ‘Copy multiplet’ mode
- Step 2: Press left mouse button on the multiplet and drag to the place you want to place copy of the multiplet
- Step 3: Release mouse
Result
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Decouple Multiplet
- Step 2: Click this button to decouple multiplet
- Step 1: Select required multiplet
Result
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Shift Multiplet Tree Vertically- Step 2: Click this button to activate mode
- Step 1: Select required multiplet
Result- Step 3: Move mouse cursor where you want to place multiplet tree and click
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Report Dialog
Multiplet table:
- Multiplet IDs
- J constants
- Multiplicities
- Connections
Export mutiplet information to JMR and JPF formats
Finding connections (required only if you use manual multiplet definition)
To activate dialog
Export in text format
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Finding Connections
After
- Step 1: Press ‘Find Connection’ button in the Report dialog
- Step 2: Choose connection options and press ‘Ok’
Before
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Correlations with Molecule Structure
Features:
- Multiplet Analysis allows to define atoms-to-multiplet correlations if you have molecule structure defined for the dataset
- It is possible to view such correlation inside and outside of Multiplet Analysis module
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Define Structure Correlations
- Step 1: Select multiplet
- Step 2: Select required part of molecule to be connected to the selected multiplet
- Step 3: Right click on the molecule and choose ‘Connect Selected Multiplet’
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View Structure Correlations
- Step 2: See atoms corresponding to the selected multiplet
- Step 1: Select multiplet
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View Structure Correlations Outside Multiplet Analysis
- Step 1: Open the same dataset twice using ‘Display in new window’ and ‘Window / Arrange ...’ menus
- Step 2: Activate the Structure tab in one of the windows and press shown button
- Step 3: Move the mouse cursor over the structure: you will see cursor moving over the spectrum according with the correlations
- Step 4: Move the cursor over the spectrum: atoms will be selected automatically according with the correlations