Feb.

12, 2003 Georgia Perimeter College Dunwoody Campus CHEM 1212 Lab This Excel Notebook contains spreadsheets templates for exercises and homework for the least squares method.

Click on the Tab at the bottom for the next page.

CHEM 1212 WEEK 2 AC TIVITY THE METHOD OF LE AST SQU ARES "How to draw a best-fitting straight line through a set of scattered data?" From spectrophoto metric measure ments of a colored compound, follo wing data are obtained between two variables (x being Concentration (C) in mM; y being Absorbance(A)). i x(mM) 1 0.100 2 0.200 3 0.400 4 0.600 5 0.800 3 x=2.100 y 0.056 0.147 0.205 0.430 0.479 3y = x2 y2 xy

3 x2=

3y 2 =

3 xy=

(1) Plot the data on a graph paper, then draw a best-fitting (an estimate) straight line through the points assu ming a linear relationship between x and y (i.e., y=mx+b). (2) Calculate the slope(m) and intercept(b) from any of two points that are ON the line, and write down an algebraic equation for it. (3) A solution of the sa me compound yielded an absorbance value of 0.350. What is the concentration ? (4) If you ha ve a solution of 0.210 mM, what absorbance value do y ou expect to be? Gauss de veloped a method called "Least Squares Analysis" and derived the following formula to determine m, b and r (correlation coefficient) for the best-fitting linear equation; m=(n 3 xy-3 x3y)/{n 3 x2 -(3 x)2} b=( 3y-m 3 x)/n r=(n3 xy- 3 x3y)/[{n 3 x2-(3 x)2 }{n3 y 2 -(3y)2 }] r=1, if a perfect correlation; r=0, if no correlation.

CHEM 1211 LEAST SQUARE ANALYSIS

Following data are obtained for absorbance of a set of standard solutions. A. Perform a least squares analysis of the following Conc. vs. Abs. Data showing a Graph. B. Write out the general algebraic equations in the form of y=mx+b. C. A solution of an unknown concentration yielded a value of 0.350. Find its concentration. D. What absorbance value do you expect for a solution with 0.210 mM ?

Spectrophotometric data Run # I Conc. C(mM) x 0.100 0.200 0.400 0.600 0.800 Abs. A y 0.056 0.147 0.205 0.430 0.479

1 2 3 4 5

The Plots
0.600 0.500 Absorbance 0.400 0.300 0.200 0.100 0.000 0.00
Experimental

0.20

0.40

0.60

0.80

1.00

Concentration (mM)

CHEM 1211 LEAST SQUARE ANALYSIS Spectrophotometric data Run # I Conc. C(mM) x Abs. A y 0.056 0.147 0.205 0.430 0.479 LST. SQ. x*x y*y x*y y

1 0.100 2 0.200 3 0.400 4 0.600 5 0.800 The Sums

Slope Intercept Cor. Coeff.

CHEM 1212 LEAST SQUARE ANALYSIS Run # I Concent'n Absorbance c(mM) A x y x^2
1 2 3 4 5 0 0.100 0.200 0.400 0.600 0.800 2.1 0.056 0.147 0.205 0.430 0.479 1.317 0.010000 0.040000 0.160000 0.360000 0.640000 1.210000

y^2
0.003136 0.021609 0.042025 0.184900 0.229441 0.481111

xy
0.005600 0.029400 0.082000 0.258000 0.383200 0.758200

LST SQ y
0.000823 0.063341 0.125860 0.250896 0.375933 0.500970 1.313707

SLOPE INTERCEPT COR. COEF.

0.62518 0.00082 0.97734 Standard Curve for a Spectrophotometry

0.60 0.50 Absorbance 0.40 0.30

0.20
0.10 0.00 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 Concentration (mM)
Experimental Least squares

CHEM 1212 LEAST SQUARE ANALYSIS Run # I Concent'n Absorbance c(mM) A x y 0 0.100 0.056 0.200 0.147 0.400 0.205 0.600 0.430 0.800 0.479

LST SQ y

1 2 3 4 5

SLOPE INTERCEPT COR. COEF.

0.6252 0.0008 0.9773

CHEM 1212 LEAST SQUARE ANALYSIS Run # I Conc. C(mM) y 440.000 450.000 480.000 500.000 510.000 600.000 700.000 720.000 Abs. A x 439.000 447.000 471.000 492.000 502.000 588.000 668.000 707.000 LST. SQ.
510.00

480.00

470.00

460.00

450.00

440.00

430.00 420.00 440.00 460.00

Slope Intercept R R^2

1.0706 27.103 0.9985 0.9969 0.097 0.198 0.291 0.391 0.489

Absorbance

1 2 3 4 5

5.880 5.480 5.000 4.700 4.270 3.900 3.600 3.200 2.880 2.580 2.320 2.100 1.890 1.710 1.530 1.250 1.13 1.010 0.910 0.820

500.00

y = 0.6252x + 0.0008 R2 = 0.9552

490.00

Concentration (m

Standard Curve

y = 0.6252x + 0.0008 = 0.9552

460.00 480.00 500.00 520.00

Concentration (mM)

CHEM 1212 LEAST SQUARES ANALYSIS: A HOMEWORK EXERCISE Following data are obtained for %T values of a set of standard solution. Convert the %T(% Transmittance) to A(Absorbance). A=2-log(%T)

A. Perform a least squares analysis of the following A vs. Conc. Data. B. Write out the general algebraic equations in the form of y=mx+b y=mx+b. Graph them. Use squares for the data points, and line for the least square Please PRINT OUT YOUR NAME and date on the Graph. C. Predict %T and A values for a solution with 20 ppm of a concentration. D. A solution of an unknown concentration yielded a value of 0.82. Find its concentration. THE SPREADSHEET/GRAPH and Answers are due next meeting. Run # I Conc (ppm) x 4 10 16 24 32 40 %T Abs A y

1 2 3 4 5 6

69.2 45.7 22.9 11.1 4.9 3.2

CHEM 1212 LEAST SQUARES ANALYSIS A HOMEWORK EXERCISE

Name ____________________ Yihusan Chu Date ____________________ ######

Following data are obtained for %T values of a set of standard solution. Convert the %T(% Transmittance) to A(Absorbance). A=2-log(%T)

A. Perform a least squares analysis of the following A vs. Conc Data. B. Write out the general algebraic equations in the form of y=mx+b y=mx+b. Graph them. Use squares for the data points, and line for the least square Please PRINT OUT YOUR NAME and date on the Graph. C. Predict %T and A values for a solution with 20 ppm of a concentration. y=0.0389(20)-0.0002=0.7778(%) D. A solution of an unknown concentration yielded a value of 0.82. Find its concentration. 0.82=0.0389x-0.0002 x=21.08(ppm) THE SPREADSHEET/GRAPH and Answers are due next meeting. Run # I Conc (ppm) x 4 10 16 24 32 40
0.03888

concentr
1.8 1.6 1.4 1.2 1 0.8 0.6 0.4 0.2 0 0 20

%T

Abs A y
0.16 0.34 0.64 0.955 1.31 1.495 4.9

x*x
16 100 256 576 1024 1600 3572

y*y 0.0256 0.1156 0.4096 0.912 1.7161 2.235

5.41395

x*y 0.64 3.4 10.24 22.92 41.92 59.8

138.92

Lst Sq y 0.1556 0.3889 0.6223 0.9336 1.2448 1.556

4.90121

1 2 3 4 5 6
sum slope m :

69.2 45.7 22.9 11.1 4.9 3.2

intercept -0.0002 cor.coef. 0.99605

concentration/absorb

concentration/absorb Linear (concentration/absorb)

20

40

60

CHEM 1212 LEAST SQUARES ANALYSIS A HOMEWORK EXERCISE

Name ____________________ Date ____________________

Following data are obtained for %T values of a set of standard solution. Convert the %T(% Transmittance) to A(Absorbance). A=2-log(%T)

A. Perform a least squares analysis of the following A vs. Conc Data. B. Write out the general algebraic equations in the form of y=mx+b y=mx+b. Graph it. Ggraph them. Use squares for the data points, and line for the least square Please PRINT OUT YOUR NAME and date on the Graph. C. Predict %T and A values for a solution with 20 ppm of a concentration. D. A solution of an unknown concentration yielded a value of 0.82. Find its concentration.

THE SPREADSHEET/GRAPH and Answers are due next meeting. Run # I Conc (ppm) x 4 10 16 24 32 40 %T Abs A y

Lst Sq y

1 2 3 4 5 6

69.2 45.7 22.9 11.1 4.9 3.2