readme updated

PythonModule/determine_C0_C1_correction/.gitignore

@@ -0,0 +1 @@
+*.txt

README.md

@@ -21,16 +21,13 @@ Explanation for the steps of the scheme are following :
 
 
 -  The experimental data available as 2D array is used to generate the **R**<sub>obs.</sub> matrix. Using the errors in band areas, the weights are generated.
- -  The reference data computed at the given temperature is used to generate the **R**<sub>true</sub> matrix.
- -  Next, using the band positions and initial coefs of the polynomial, the  $\mathbb{S}$ is generated.
- -  The dimensions of the four matrices are checked before moving to the next step.
- -  Difference matrix, **D**<sub></sub>, (for each species) is generated using the $\mathbb{R}_{\text{obs}}$, $\mathbb{R}_{\text{true}}$ and $\mathbb{S}$ matrix.
- -  The elements of the difference matrix are weighted using the corresponding elements of the weight matrix.
- -  The norm of the difference matrix is computed. The norm is minimized by varying the coefficients of the polynomial (recomputing the  $\mathbb{S}$ matrix and the reference matrix, $\mathbb{R}_{\text{true}}$ using the temperature ).
- -  Use the optimized coefficients of the polynomial to generate the \\(C_{2}\\) correction. Check temperature for physical correctness.
-
-
-
+-  The reference data computed at the given temperature is used to generate the **R**<sub>true</sub> matrix.
+-  Next, using the band positions and initial coefs of the polynomial, the  **S**  matrix is generated.
+-  The dimensions of the four matrices are checked before moving to the next step.
+-  Difference matrix, **D**<sub></sub>, (for each species) is generated using the **R**<sub>obs</sub>, **R**<sub>true</sub> and **S**  matrix.
+-  The elements of the difference matrix are weighted using the corresponding elements of the weight matrix **W**.
+-  The norm of the difference matrix is computed. This norm is minimized by varying the coefficients of the polynomial (recomputing the  **S**  matrix and the reference matrix, **R**<sub>true</sub> using the temperature ).
+-  Use the optimized coefficients of the polynomial to generate the C<sub>2</sub> correction. Check temperature obtained from the Raman intensities for physical correctness.
 
 
 ## References
@@ -47,6 +44,8 @@ This principle of comparing intensities (pure rotational Raman and rotation-vibr
 
 **Intensity calibration**
 
+ - Determination of C<sub>0</sub> and C<sub>1</sub> requires the vector/array of relative wavenumbers (which is used as the x-axis) and the measured spectrum of a broadband white-light source (we assume here that this source is close to a black-body emitter, so tungsten lamps will work).
+
  - General scheme : experimental band area, reference data either available before hand or computable. (If computable then appropriate functions are required to be called).
 
  In this work, compute code for intensities and reference matrix for pure rotation and rotational-vibrational Raman bands are given. (At present this is possible for H<sub>2</sub>, HD and D<sub>2</sub> since polarizability invariants are available for these from our earlier work [See https://doi.org/10.1063/1.5011433 ].)