Changeset 1404cce in sasview for src/sas/sasgui/perspectives
- Timestamp:
- Oct 8, 2016 4:52:53 PM (8 years ago)
- Branches:
- master, ESS_GUI, ESS_GUI_Docs, ESS_GUI_batch_fitting, ESS_GUI_bumps_abstraction, ESS_GUI_iss1116, ESS_GUI_iss879, ESS_GUI_iss959, ESS_GUI_opencl, ESS_GUI_ordering, ESS_GUI_sync_sascalc, costrafo411, magnetic_scatt, release-4.1.1, release-4.1.2, release-4.2.2, ticket-1009, ticket-1094-headless, ticket-1242-2d-resolution, ticket-1243, ticket-1249, ticket885, unittest-saveload
- Children:
- a65042b
- Parents:
- 4ed199e
- Location:
- src/sas/sasgui/perspectives/corfunc/media
- Files:
-
- 6 added
- 1 edited
Legend:
- Unmodified
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src/sas/sasgui/perspectives/corfunc/media/corfunc_help.rst
rda456fb r1404cce 10 10 11 11 This performs a correlation function analysis of one-dimensional 12 SANS data, or generates a model-independent volume fraction profile from a 13 one-dimensional SANS pattern of an adsorbed layer. 14 15 The correlation function analysis is performed in 3 stages: 12 SAXS/SANS data, or generates a model-independent volume fraction 13 profile from the SANS from an adsorbed polymer/surfactant layer. 14 15 A correlation function may be interpreted in terms of an imaginary rod moving 16 through the structure of the material. Î\ :sub:`1D`\ (R) is the probability that 17 a rod of length R moving through the material has equal electron/neutron scattering 18 length density at either end. Hence a frequently occurring spacing within a structure 19 manifests itself as a peak. 20 21 A volume fraction profile :math:`\Phi`\ (z) describes how the density of polymer segments/surfactant molecules varies with distance from an (assumed locally flat) interface. 22 23 Both functions are returned in *real space*. 24 25 The analysis is performed in 3 stages: 16 26 17 27 * Extrapolation of the scattering curve to :math:`Q = 0` and 18 28 :math:`Q = \infty` 19 * Fourier/Hilbert Transform of the extrapolated data to give the correlation 20 function/volume fraction profile 21 * Interpretation of the 1D correlation function based on an ideal lamellar 22 morphology 29 * Smoothed merging of the two extrapolations into the original data 30 * Fourier / Hilbert Transform of the smoothed data to give the correlation 31 function / volume fraction profile, respectively 32 * (Optional) Interpretation of the 1D correlation function based on an ideal 33 lamellar morphology 23 34 24 35 .. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ … … 28 39 29 40 To :math:`Q = 0` 30 ^^^^^^^^^^^^^^^^ 41 ................ 31 42 32 43 The data are extrapolated to Q = 0 by fitting a Guinier model to the data 33 points in the lower Q range. 44 points in the low-Q range. 45 34 46 The equation used is: 35 47 36 48 .. math:: 37 I(Q) = e^{A+Bq^2}49 I(Q) = Ae^{Bq^2} 38 50 39 51 The Guinier model assumes that the small angle scattering arises from particles … … 41 53 particles. This has dubious applicability to polymer systems. However, the 42 54 correlation function is affected by the Guinier back-extrapolation to the 43 greatest extent at large values of R and so the back-extrapolationonly has a44 small effect on the analysis.55 greatest extent at large values of R and so only has a 56 small effect on the final analysis. 45 57 46 58 To :math:`Q = \infty` 47 ^^^^^^^^^^^^^^^^^^^^^ 59 ..................... 48 60 49 61 The data are extrapolated to Q = :math:`\infty` by fitting a Porod model to 50 the data points in the upperQ range.62 the data points in the high-Q range. 51 63 52 64 The equation used is: 53 65 54 66 .. math:: 55 I(Q) = Bg + KQ^{-4}e^{-Q^2\sigma^2} 56 57 Where :math:`Bg` is the Bonart thermal background, :math:`K` is the Porod 58 constant, and :math:`\sigma > 0` describes the electron (or neutron scattering 59 length) density profile at the interface between crystalline and amorphous 60 regions (see figure 1). 67 I(Q) = K Q^{-4}e^{-Q^2\sigma^2} + Bg 68 69 Where :math:`Bg` is the background, :math:`K` is the Porod 70 constant, and :math:`\sigma` (which must be > 0) describes the width of the electron or neutron scattering length density profile at the interface between the crystalline and amorphous 71 regions as shown below. 61 72 62 73 .. figure:: fig1.gif 63 74 :align: center 64 75 65 **Figure 1** The value of :math:`\sigma` is a measure of the electron 66 density profile at the interface between crystalline and amorphous regions. 67 76 68 77 Smoothing 69 ^^^^^^^^^ 70 71 The extrapolated data set consists of the Guinier back-extrapolation up to the 72 highest Q value of the lower Q range, the original scattering data up to the 73 highest value in the upper Q range, and the Porod tail-fit beyond this. The 74 joins between the original data and the Guinier/Porod fits are smoothed using 75 the algorithm below, to avoid the formation of ripples in the transformed data. 78 --------- 79 80 The extrapolated data set consists of the Guinier back-extrapolation from Q~0 81 up to the lowest Q value in the original data, then the original scattering data, and the Porod tail-fit beyond this. The joins between the original data and the Guinier/Porod fits are smoothed using the algorithm below to avoid the formation of ripples in the transformed data. 76 82 77 83 Functions :math:`f(x_i)` and :math:`g(x_i)` where :math:`x_i \in \left\{ … … 87 93 h_i = \frac{1}{1 + \frac{(x_i-b)^2}{(x_i-a)^2}} 88 94 95 89 96 Transform 90 97 --------- 91 98 92 99 Fourier 93 ^^^^^^^ 94 95 If Fourieris selected for the transform type, the analysis will perform a100 ....... 101 102 If "Fourier" is selected for the transform type, the analysis will perform a 96 103 discrete cosine transform on the extrapolated data in order to calculate the 97 correlation function. The following algorithm is applied: 104 correlation function 105 106 .. math:: 107 \Gamma _{1D}(R) = \frac{1}{Q^{*}} \int_{0}^{\infty }I(q) q^{2} cos(qR) dq 108 109 where Q\ :sup:`*` is the Scattering Invariant. 110 111 The following algorithm is applied: 98 112 99 113 .. math:: … … 103 117 104 118 Hilbert 105 ^^^^^^^ 106 If Hilbert is selected for the transform type, the analysis will perform a 119 ....... 120 121 If "Hilbert" is selected for the transform type, the analysis will perform a 107 122 Hilbert transform on the extrapolated data in order to calculate the Volume 108 123 Fraction Profile. 109 124 125 .. note:: This functionality is not yet implemented in SasView. 126 127 110 128 Interpretation 111 129 -------------- 112 Once the correlation function has been calculated by transforming the 113 extrapolated data, it may be interpreted by clicking the "Compute Parameters" 114 button. The correlation function is interpreted in terms of an ideal lamellar 115 morphology, and structural parameters are obtained as shown in Figure 2 below. 116 It should be noted that a small beam size is assumed; no de-smearing is 130 131 Correlation Function 132 .................... 133 134 Once the correlation function has been calculated it may be interpreted by clicking the "Compute Parameters" button. 135 136 The correlation function is interpreted in terms of an ideal lamellar 137 morphology, and structural parameters are obtained from it as shown below. 138 It should be noted that a small beam size is assumed; ie, no de-smearing is 117 139 performed. 118 140 119 141 .. figure:: fig2.gif 120 142 :align: center 121 122 **Figure 2** Interpretation of the correlation function.123 143 124 144 The structural parameters obtained are: … … 131 151 * Local Crystallinity :math:`= L_c/L_p` 132 152 153 Volume Fraction Profile 154 ....................... 155 156 SasView does not provide any automatic interpretation of volume fraction profiles in the same way that it does for correlation functions. However, a number of structural parameters are obtainable by other means: 157 158 * Surface Coverage :math:`=\theta` 159 * Anchor Separation :math:`= D` 160 * Bound Fraction :math:`= <p>` 161 * Second Moment :math:`= \sigma` 162 * Maximum Extent :math:`= \delta_{\text{h}}` 163 * Adsorbed Amount :math:`= \Gamma` 164 165 .. figure:: profile1.png 166 :align: center 167 168 .. figure:: profile2.png 169 :align: center 170 171 172 References 173 ---------- 174 175 Strobl, G. R.; Schneider, M. *J. Polym. Sci.* (1980), 18, 1343-1359 176 177 Koberstein, J.; Stein R. *J. Polym. Sci. Phys. Ed.* (1983), 21, 2181-2200 178 179 Baltá Calleja, F. J.; Vonk, C. G. *X-ray Scattering of Synthetic Poylmers*, Elsevier. Amsterdam (1989), 247-251 180 181 Baltá Calleja, F. J.; Vonk, C. G. *X-ray Scattering of Synthetic Poylmers*, Elsevier. Amsterdam (1989), 257-261 182 183 Baltá Calleja, F. J.; Vonk, C. G. *X-ray Scattering of Synthetic Poylmers*, Elsevier. Amsterdam (1989), 260-270 184 185 :ref:`FDR` (PDF format) 186 133 187 .. ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ 188 134 189 135 190 Usage 136 191 ----- 137 192 Upon sending data for correlation function analysis, it will be plotted (minus 138 the background value), along with a red bar indicating the lower Q range (used 139 for back-extrapolation), and 2 purple bars indicating the upper Q range (used 140 for forward-extrapolation) [figure 3]. These bars may be moved my clicking and 141 dragging, or by entering the appropriate values in the Q range input boxes. 193 the background value), along with a *red* bar indicating the *upper end of the 194 low-Q range* (used for back-extrapolation), and 2 *purple* bars indicating the range to be used for forward-extrapolation. These bars may be moved my clicking and 195 dragging, or by entering appropriate values in the Q range input boxes. 142 196 143 197 .. figure:: tutorial1.png 144 198 :align: center 145 199 146 **Figure 3** A plot of some data showing the Q range bars 147 148 Once the Q ranges have been set, click the "Calculate" button next to the 149 background input field to calculate the Bonart thermal background level. 150 Alternatively, enter your own value into the field. Click the "Extrapolate" 151 button to extrapolate the data and plot the extrapolation in the same figure. 152 The values of the parameters used for the Guinier and Porod models will also be 153 shown in the "Extrapolation Parameters" section [figure 4] 200 Once the Q ranges have been set, click the "Calculate" button to determine the background level. Alternatively, enter your own value into the field. If the box turns yellow this indicates that background subtraction has resulted in some negative intensities. 201 202 Click the "Extrapolate" button to extrapolate the data and plot the extrapolation in the same figure. The values of the parameters used for the Guinier and Porod models will also be shown in the "Extrapolation Parameters" section of the window. 154 203 155 204 .. figure:: tutorial2.png 156 205 :align: center 157 206 158 **Figure 4** A plot showing the extrapolated data and the original data 159 160 Then, select which type of transform you would like to perform, using the radio 207 Now select which type of transform you would like to perform, using the radio 161 208 buttons: 162 209 163 210 * **Fourier** Perform a Fourier Transform to calculate the correlation 164 function of the extrapolated data211 function 165 212 * **Hilbert** Perform a Hilbert Transform to calculate the volume fraction 166 profile of the extrapolated data167 168 Click ing the transform button will thenperform the selected transform and plot169 it in a new figure. If a Fourier Transform was performed, the "Compute 170 Parameters" button can also be clicked to calculate values for the output 171 parameters [figure 5] 213 profile 214 215 Click the "Transform" button to perform the selected transform and plot 216 the result in a new graph window. 217 218 If a Fourier Transform was performed, the "Compute Parameters" button can now be clicked to interpret the correlation function as described earlier. 172 219 173 220 .. figure:: tutorial3.png 174 221 :align: center 175 222 176 **Figure 5** The Fourier Transform (correlation function) of the 177 extrapolated data, and the parameters extracted from it. 223 224 .. note:: 225 This help document was last changed by Steve King, 08Oct2016
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