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Equation 5 · Part 15 · Materials Discovery and Degradation in Practice: An Advanced Technical Guide

Starting index or lower bound: i

Rwp=∑iwi(yiobs−yicalc)2∑iwi(yiobs)2,R_{wp} = \sqrt{\frac{\sum_i w_i \left(y_i^{\mathrm{obs}} - y_i^{\mathrm{calc}}\right)^2}{\sum_i w_i \left(y_i^{\mathrm{obs}}\right)^2}},
ii

What this part means

This label says where the repeated addition, multiplication, or accumulation starts. Read its value or condition together with the article’s description of the index.

Its job in the formula

i appears in the bound of this sum. The bound states where the repeated operation starts, ends, or which values it includes.

The passage around this formula

Modern practice fits the whole pattern simultaneously — peak positions, intensities, widths, and background — against a structural model, a procedure called Rietveld refinement. Software packages such as GSAS-II implement this as a nonlinear least-squares problem that minimizes the weighted residual between an observed and a calculated pattern across every measured point [ 6 ] . Refinement quality is reported as a weighted profile R-factor, Rwp=∑iwi(yiobs−yicalc)2∑iwi(yiobs)2R_{wp} = \sqrt{\frac{\sum_i w_i \left(y_i^{\mathrm{obs}} - y_i^{\mathrm{calc}}\right)^2}{\sum_i w_i \left(y_i^{\mathrm{obs}}\right)^2}}. alongside a goodness-of-fit statistic that compares RwpR_{wp} to the value expected from counting statistics alone. A low RwpR_{wp} is necessary but not sufficient evidence of a correct structure: a wrong space group with enough adjustable…

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Learn the underlying idea

Σ adds a collection of terms. Π multiplies them. The lower and upper labels tell you which terms belong to the collection.

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Sources cited in the surrounding passage

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