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

What does this equation mean?

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}},

Read the formula alongside the article passage below. Each part has a deeper page with its role in the equation, the supporting passage and nearby citations.

Start withsum_i w_i (y_i^obs - y_i^calc)^2
Divide bysum_i w_i (y_i^obs)^2
This relates toR_wp
How to read the two sides of this formula. Follow the article passage for the meaning of each quantity.

This equation states an equality: the expressions on both sides have the same value under the article’s assumptions. Read the equation part by part below; each part has a contextual explanation and a link to its mathematical background.

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RwpR_{wp}

Symbol R_wp

the low.

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ii

Symbol i

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

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wiw_i

Symbol w_i

wiw_i is one of the signed contributions combined to compute the quantity on the left.

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yiobsy_i^{\mathrm{obs}}

Symbol y_i^obs

yioy_i^obs is one of the signed contributions combined to compute the quantity on the left.

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yicalcy_i^{\mathrm{calc}}

Symbol y_i^calc

yicy_i^calc occurs above the fraction bar. The numerator is divided by the entire denominator below it.

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=

=

The expressions on both sides represent the same quantity under the stated assumptions.

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fraction

fraction

Divide the expression above the line by the one below it.

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√

√

Take a square root.

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subtraction

subtraction

Subtract the following term or group from the preceding one. A leading minus marks a negative quantity.

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subscript

subscript

The lower label selects a particular version, component, or indexed member of the quantity. For example, x₀ and xₜ can be values at different positions.

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superscript

superscript

A raised number can be a power. When it is a label or bound, it selects a case or the upper limit of a sum; the formula’s structure distinguishes these uses.

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∑iwi(yiobs−yicalc)2\sum_i w_i \left(y_i^{\mathrm{obs}} - y_i^{\mathrm{calc}}\right)^2

Numerator: sum_i w_i (y_i^obs - y_i^calc)^2

The complete quantity above the fraction bar.

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∑iwi(yiobs)2\sum_i w_i \left(y_i^{\mathrm{obs}}\right)^2

Denominator: sum_i w_i (y_i^obs)^2

The complete quantity below the fraction bar; it must be nonzero for this division.

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ii

Starting index or lower bound: i

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.

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ii

Starting index or lower bound: i

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.

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How to interpret it

With a fixed numerator, increasing a nonzero denominator reduces the fraction. Read it with the definitions, units, and assumptions supplied by the article.

What the article says around this equation

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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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 parameters can still fit a pattern well, which is why practitioners cross-check refined models against known chemistry, bond-valence sums, and, wherever possible, an independent technique.

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