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Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

Data Treatment and Analysis Assignment (2010)


Analytical Chemistry MSc
Data Treatment and Analysis (SMA0003)
Dr. Cliff

Student Name: Moayad Khashoqji


Student Number: U1069214

Submit on: 16th May 2011

Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

An assignment of Data Treatment and Analysis

The following data ware obtained for caffeine standards measured by HPLC:

25

15.4

Concentratio
50
75
n (mg/l)

Peak34.7
Height
53.1
(mm)

100

68

125

82.2

150

95.7

a) Make a linear plot of concentration against peak height. Include the equation
of the line and the product moment correlation coefficient.

Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

By using Minitab, we could make a linear plot of concentration against


peak height, the equation of the line, and the product moment
correlation coefficient as it shown in figure (1).

Figure 1: A linear plot of concentration against peak height

By using Excel, we could make a linear plot of concentration against


peak height, the equation of the line, and the product moment
correlation coefficient as it shown in figure (2).

Calibration graph of caffeine standard measured by HPLC


150
100
Peak Height (mm)

f(x) = 0.64x + 2.29


R = 0.99

50
0

0 20 40 60 80 100 120 140 160


Concentration (mg/l)

Figure 2: A linear plot of concentration against peak height

By using both Minitab and Excel, we make a linear plot of concentration against peak
height.
The equation of the line of both method is:

Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

y=0.6387 x +2.2933
Where,

is Peak Height (mm), and

From the equation, Slope

is concentration (mg/l).

0.6387 and Intercept 2.2933

The product moment correlation coefficient (R2) in Minitab


same value that obtained in Excel

0.9942

99.4

Which is the

, The (R2) is really close to

1 thats

mean the calibration curve in both graphs are very close to be linear.

b) Include a graph of the

residuals against the

x values.

By using Minitab, we could make a graph the


the

residuals against

values as it shown in figure (3).

Figure 3: The y residuals against the x Fitted Value

Concentration
25
50
75
100
125
150

Peak Height
15.4
34.7
53.1
68.0
82.2
95.7

Residuals
-2.86190
0.46952
2.90095
1.83238
0.06381
-2.40476

Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

Table 1: The

residuals against the

By using Minitab, we made a graph the


Table (1) shows the
concentration, and
c) Plot the

95

y
y

values

residuals against the

residuals against the

x values, where,

values.

x is

is peak height.
confidence intervals for the line on the graph.

By using Minitab, We could plot the

95

confidence intervals for the

line on the graph which is shown in figure (4).

Figure 4 : Regression line with 95% confidence level (linear)

By using Minitab, we made plot the

95

graph.

confidence intervals for the line on the

Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

d) 4 replicates of an unknown concentration gave the following readings:

84.2 mm
83.6 mm
83.9 mm
84.4 mm

Calculate the concentration from each reading.

y=0.6387 x +2.2933

The equation of the line is:

To calculate the unknown concentration, Will replace the

with readings above


There are 4 replicates:
1)

84.2=0.6387 x +2.2933
x=128.2 mg /l

2)

83.6=0.6387 x+2.2933

x=127.3 mg/l
3)

83.9=0.6387 x +2.2933
x=127.8 mg /l

4)

84.4=0.6387 x+ 2.2933

x=128.6 mg /l

value

Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

84.2

Readings
83.6
(mm)
83.9

128.2
Concentratio
127.3
n of unknown
(mg/l)
127.8

84.4

128.6

84.0

128.0

Mean

Table 2: The unknown concentration (mg/l)

An unknown concentration that have been given with readings in table (2).

e) Calculate the approximate random error of the mean concentration from the
equation:

y 0 2

x i x 2

b2
i

1 1
+ +
m n
Sy
S x = x
b
0

Where,

Sx

is Estimated Standard Deviation of

Experimental value of
concentration),

Sy
x

x0 ,

is

(Which is reading for 4 replicate of unknown

is Standard Error of the Standard Sample,

Number of replicate of the standard,


unknown concentration,

y0

is

is Number of replicates of

is Slope of the regression line, and

yi

is

Peak Height of the standard sample.

Table (3) will show the data what we are using in the equation to
calculate the approximate random error of the mean concentration.
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Data Treatment and Analysis (SMA0003)

Sum

xi

yi

25

15.4

50

34.7

75

53.1

100

68.0

125

82.2

150

95.7

525

349.1

Moayad Khashoqji (U1069214)

x
( ix )

(25-87.5)
= - 62.5
(50-87.5)
= - 37.5
(75-87.5)
= - 12.5
(100-87.5)
= 12.5
(125-87.5)
= 37.5
(150-87.5)
= 62.5
10937.5

y
y

( i )

3906.25

(15.4-58.18)
= - 42.8

- 1831

18.2

7.84

1406.25

(34.7-58.18)
= -23.5

- 552.3

34.2

0.25

156.25

(53.1-58.18)
= -5.1

- 26

50.2

8.41

156.25

(68-58.18) =
9.8

96

66.2

3.24

1406.25

(82.2-58.18)
= 24

576

82.1

0.01

3906.25

(95.7-58.18)
= 37.5

1406.3

98.1

10937.5

-1

- 331.8

349

26

Mean ( x )=87.5

Mean ( y )=58.18

Table 3: The data what we are using

^y

The calculation is:

Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

y 0 2

x i x 2

2
b
i

1 1
+ +
m n
Sy
S x = x
b
0

Where,

n=6
m=4
b=0.6381
=58.18
x =87.5

y 0=84.0208
2

xi x =10937.5

y i ^y 2

S y =
x

So,

Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

84.0258.18 2

1 1
+ +
4 6
2.55

Sx =
0.64
0

f)

Sx 3
0

Can you find a better way of fitting a line through the date points? Make a
graph of the best fit you can find (include 95% confidence intervals). Include
the equation of the line and the adjusted R square value.

By using Minitab, we could obtain the calibration curve in Quadratic to


get the best fit of graph that we could find, including 95% confidence
intervals and the equation of the line and the adjusted R square value.

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Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

Figure 5: The calibration curve in Quadratic

By using Minitab, we got the best fit with Quadratic that showed in figure (5), Which
gives as the best value of

R2 and the adjusted of

R2

The regression equation of the line is:


Peak Height (y) = -5.340 + 0.8677 Concentration (x)
-0.001309 Concentration (x)

R =100

And the adjusted of

R =100 , It is really the best correlation

coefficient with 95% confidence.

g) Calculate the concentrations of the unknowns from the relationship


determined in (f).

With the Quadratic equation, we could calculate the concentrations of


the unknowns.
The equation which is give the best fitted line is:
2

y=0.001309 x +0.8677 x5.340


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Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

To calculate the concentrations of the unknowns will be:

x=

Where,

b b24 ac
2a

a=0.001309
b=0.8677
c=5.340

1. For the first reading:

x=

0.867+ (0.867)24 (0.0013 ) (5.3484.2)


2 0.0013
x=128

2. For the second reading:

x=

0.867+ (0.867)24 (0.0013 ) (5.3483.6)


2 0.0013
x=126.8

3. For the third reading:

x=

0.867+ (0.867)24 (0.0013 ) (5.3483.9)


2 0.0013
x=127.4

4. For the forth reading:

x=

0.867+ (0.867)24 (0.0013 ) (5.3484.4)


2 0.0013
x=128.3

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Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

The concentrations of the unknowns what we obtained are in table (4):

84.2
Unknown
Readings
83.6
(mm)

128
Unknown
Concentratio
126.8
n

84.4

128.3

83.9

127.4

Table 4: The concentrations of the unknowns

h) Is there a significant difference between the mean concentrations calculated


from the two calibrations?

By using Minitab, We could find if there is a significant difference


between the two sets of concentrations with Paired T-Test.
From the data in table (5) we will see if there is a significant difference
or not.

128.4

128
Unknown
Concentration from
the best
fitted plot
126.8
equation

Unknown
concentration from
linear 127.5
plot equation

128

127.4

128.8

128.3

Table 5: Data from calculated the concentration

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Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

Paired T-Test and CI: C4, C5


Paired T for C4 - C5
C4
C5
Difference

N
4
4
4

Mean
128.175
127.625
0.5500

StDev
0.556
0.665
0.1291

SE Mean
0.278
0.333
0.0645

95% CI for mean difference: (0.3446, 0.7554)


T-Test of mean difference = 0 (vs not = 0): T-Value = 8.52

P-Value = 0.003

Table 6: two sample T-test result

By using Paired T-Test, we could see that the p-Value = 0.003 which is

0.05 that

will accept the null hypothesis and there are a significant difference between the
mean concentrations that calculated from the two calibrations.

The following measurements were made of blood plasma osmotic concentration in


mOsmoles

in 4 groups of fish (European eels, Anguilla). (SW = fish in sea


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Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

water, FW = fish in fresh water, S = silver eels, y = yellow eels. The yellow form of the
eel is usually found in fresh water. They change into the silver form before migrating
to sea water).
SWs
400
405
375
355
343
357
349
394
337
367

FWs
335
331
328
336
334
329
363
336
339
341

SWy
375
386
385
372
372
402
387
416
407
394

FWy
338
337
339
334
333
351
343
343
333
339

a) Make a box-and-whisker plot of the data.

By using Minitab, We could make a box-and-whisker plot of the data which is shown
in figure (6).

Figure 6: box-and-whisker plot of SWs, FWs, SWy, and FWy

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Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

By made box-and-whisker plot of SWs, FWs, SWy, and FWy, we obtained data in
table (7).

Water

Median

Interquartile Range

362

From 347 to 395

335

From 330 to 339


The outlier at 363

386

From 374 to 403

338

From 333 to 343

Sea Water Silver Eels


(SWs)
Fresh Water Silver Eels
(FWs)
Sea Water Yellow Eels
(SWy)
Fresh Water Yellow Eels
(FWy)

Table 7: The box-and-whisker plot data

b) Make a column chart of the data. Include 95% confidence intervals. Indicate
which, if any, groups differ significantly (ANOVA followed by a post hoc test) from
which other groups on the plot.

By using Minitab, We could make a column chart of the data given, with 95%
confidence intervals.
With using ANOVA, We could see groups differ significant clearly.

Figure 7: A column chart with 95% confidence intervals

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Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

One-way ANOVA: SWs, FWs, SWy, FWy


Source
Factor
Error
Total

DF
3
36
39

S = 15.43

Level
SWs
FWs
SWy
FWy

N
10
10
10
10

SS
18952
8572
27524

MS
6317
238

F
26.53

R-Sq = 68.86%

Mean
368.20
337.20
389.60
339.00

P
0.000

R-Sq(adj) = 66.26%

StDev
24.39
9.95
15.08
5.56

Individual 95% CIs For Mean Based on


Pooled StDev
------+---------+---------+---------+--(----*----)
(----*----)
(----*----)
(----*---)
------+---------+---------+---------+--340
360
380
400

Pooled StDev = 15.43


Grouping Information Using Tukey Method
N
SWy
SWs
FWy
FWs

Mean Grouping
10 389.60 A
10 368.20
B
10 339.00
C
10 337.20
C

Means that do not share a letter are significantly different.


Tukey 95% Simultaneous Confidence Intervals
All Pairwise Comparisons
Individual confidence level = 98.93%
SWs subtracted from:
Lower Center
Upper
FWs -49.59 -31.00 -12.41
SWy
2.81
21.40
39.99
FWy -47.79 -29.20 -10.61

--------+---------+---------+---------+(---*----)
(---*----)
(----*---)
--------+---------+---------+---------+-40
0
40
80

FWs subtracted from:


Lower Center Upper
SWy
33.81
52.40 70.99
FWy -16.79
1.80 20.39

--------+---------+---------+---------+(----*----)
(---*----)
--------+---------+---------+---------+-40
0
40
80

SWy subtracted from:


Lower Center
Upper
FWy -69.19 -50.60 -32.01

--------+---------+---------+---------+(---*----)
--------+---------+---------+---------+-40
0
40
80

Figure 8: One-Way ANOVA: SWs, FWs, SWy, and FWy

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Data Treatment and Analysis (SMA0003)

Moayad Khashoqji (U1069214)

By using Minitab, with a column chart with 95% confidence intervals, we obtained the
graph which is shown in figure (7).
By using ANOVA, We obtained the data which is show in table (8), and that contains:
i.
ii.
iii.
iv.

There is a significant different in SWs which is from SWy, FWs, and FWy.
In FWs there is a significant different from SWy.
Both FWs and FWy are same, that no significant different.
Finally, both SWy, and FWy have a significant different.

Reference:
o

Miller, J. N. And Miller, J. C. (2005). Statistics and Chemometrics for


Analytical Chemistry. Fifth edition. Pearson Education Ltd. Essex.

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