1212Before getting started
1313======================
1414
15- Prepping the dataset
16- --------------------
15+ Prepping the 2D dataset for inversion
16+ -------------------------------------
1717
18- The following are some recommendations to help prep your dataset before subjecting to
19- linear inversion.
18+ The following is a list of some requirements and recommendations to help prepare
19+ the 2D dataset for inversion.
2020
21- Magic angle flipping datasets
22- '''''''''''''''''''''''''''''
21+ Common recommendations/requirements
22+ '''''''''''''''''''''''''''''''''''
2323
2424.. list-table ::
25- :widths: 1 25 74
25+ :widths: 2 98
2626
2727 * - |uncheck |
28- - **Did you shear the dataset? **
29- - The inversion method assumes that the MAF dataset is sheared, such that one of
30- the dimensions is a purely anisotropic frequency dimension.
28+ - **Dataset shear **
29+
30+ The inversion method assumes that the 2D dataset is sheared, such that one of the
31+ dimensions corresponds to a pure anisotropic spectrum. The anisotropic
32+ cross-sections are centered at 0 Hz.
3133
3234 **Required **: Apply a shear transformation before proceeding.
3335
36+ * - |uncheck |
37+ - **Calculate the noise standard deviation **
38+
39+ Use the noise region of your spectrum to calculate the standard deviation of the
40+ noise. You will require this value when implementing cross-validation.
41+
42+
43+ Spinning Sideband correlation dataset specific recommendations
44+ ''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''
45+
46+ .. list-table ::
47+ :widths: 2 98
3448
3549 * - |uncheck |
36- - **Did you zero-fill the time-domain dataset corresponding to the anisotropic
37- dimension? **
38- - Zero filling the time domain dataset is purely cosmetic. It makes the spectrum
39- look visually appealing, but adds no information, that is, a zero-filled dataset
40- contains the same information as a non-zero filled dataset. In terms of
41- computation, however, a zero-filled spectrum will take longer to solve.
50+ - **Data-repeat operation **
51+
52+ A data-repeat operation on the time-domain signal corresponding to the sideband
53+ dimension makes the spinning sidebands look like a stick spectrum after a
54+ Fourier transformation, a visual, which most NMR spectroscopists are familiar
55+ from the 1D magic-angle spinning spectrum. Like a zero-fill operation, a spinning
56+ sideband data-repeat operation is purely cosmetic and adds no information.
57+ In terms of computation, however, a data-repeated spinning-sideband spectrum will
58+ take longer to solve.
59+
60+ **Strongly recommended **: Avoid data-repeat operation.
61+
4262
43- **Recommendation **: Try to keep the total number of points along the anisotropic
44- dimension in the range of 120 - 150 points.
63+ Magic angle flipping dataset specific recommendations
64+ '''''''''''''''''''''''''''''''''''''''''''''''''''''
65+
66+ .. list-table ::
67+ :widths: 2 98
4568
4669 * - |uncheck |
47- - **Did you correct for the isotropic offset along the anisotropic dimension? **
48- - Ordinarily, after shear, a MAF spectrum is a 2D isotropic `v.s ` pure anisotropic
70+ - **Isotropic shift correction along the anisotropic dimension **
71+
72+ Ordinarily, after shear, a MAF spectrum is a 2D isotropic `vs. ` pure anisotropic
4973 frequency correlation spectrum. In certain conditions, this is not true. In a MAF
5074 experiment, the sample holder (rotor) physically swaps between two angles
5175 (:math: `90 ^\circ \leftrightarrow 54.735 ^\circ `). It is possible to have a
@@ -57,30 +81,17 @@ Magic angle flipping datasets
5781 anisotropic dimension by adding an appropriate coordinates-offset.
5882
5983 * - |uncheck |
60- - **Are there sinc wiggles in your spectrum? **
61- - Kernel correction for spectrum with sinc wiggle artifacts is coming soon.
84+ - **Zero-fill operation **
6285
63- Spinning Sideband correlation datasets
64- ''''''''''''''''''''''''''''''''''''''
65-
66- .. list-table ::
67- :widths: 1 25 74
68-
69- * - |uncheck |
70- - **Did you shear the dataset? **
71- - The inversion method assumes that the spinning sideband dataset is sheared, such that
72- one of the dimensions is a pure anisotropic spinning sidebands dimension.
86+ Zero filling the time domain dataset is purely cosmetic. It makes the spectrum
87+ look visually appealing, but adds no information, that is, a zero-filled dataset
88+ contains the same information as a non-zero filled dataset. In terms of
89+ computation, however, a zero-filled spectrum will take longer to solve.
7390
74- **Required **: Apply a shear transformation before proceeding.
91+ **Recommendation **: If zero-filled, try to keep the total number of points along
92+ the anisotropic dimension in the range of 120 - 150 points.
7593
76- * - |uncheck |
77- - **Did you data-repeat the time-domain signal corresponding to the sideband dimension? **
78- - A data-repeat operation on the time-domain signal corresponding to the sideband
79- dimension makes the spinning sidebands look like a stick spectrum after a
80- Fourier transformation, a visual, which most NMR spectroscopists are familiar
81- from the 1D magic-angle spinning spectrum. Like a zero-fill operation, a spinning
82- sideband data-repeat operation is also purely cosmetic and adds no information.
83- In terms of computation, however, a data-repeated spinning-sideband spectrum will
84- take longer to solve.
94+ * -
95+ - **Sinc wiggles artifacts **
8596
86- ** Strongly recommended **: Avoid data-repeat operation .
97+ Kernel correction for spectrum with sinc wiggle artifacts is coming soon .
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