Excel book for the calculation of pH measured by spectrophotometry and uncertainties by the Kragten method

Please cite as: Cartas H., Sanchez-Cabeza J.A., Martínez, R., Gómez M., Perez, E., Herrera J., Ruiz G., & Bernal C. (2021) Excel book for the calculation of
pH measured by spectrophotometry and uncertainties by the Kragten method. Red de Investigación de Estresores Marinos - Costeros en Latinoamérica y
El Caribe – REMARCO. Cienfuegos, Cuba. https://remarco.org/manual-ao/

This follows the procedures published by REMARCO (https://remarco.org/manual-ao/)

Please read the manual
Written by Héctor Cartas, CEAC, 2021-04-08
Adapted by Prof. Joan-Albert Sanchez-Cabeza, 2021-04-09
Sheet Input: sample data and measurements. This is the only sheet where the user enters information
Sheet Results: final results are presented
Sheet Kragten-pH (occult): the Kragten method is used for uncertainty calculations
To avoid accidental changes of calculation cells, only the worksheet Input is unlocked
To unlock, the password is remarco (lowercase)

Please, send your comments to Hector Cartas Aguila <hector@ceac.cu>

This work was supported by the International Atomic Energy Agency - IAEA, through the project RLA/7/025 entitled "Strengthening Capacities in Marine
and Coastal Environments Using Nuclear and Isotopic Techniques".
 Salinity (psu) Temperature (°C) Volumes: Absorbance (1)
Code Sample Analysis 434 nm
ph.ceac.1 36.424 25 Volume 1 (mL) 0.0500 0.2334203
36.412 25 Volume 2 (mL) 0.0500 0.2331247
36.409 24.9 0.2324893
36.410 24.9 0.2318543
36.409 25 0.2315657
36.413 25.1 0.2309997
36.410 25 0.229513
36.406 25 0.2289707
36.414 25 0.2278893
36.412 25 0.22707
Absorbance (1) Absorbance (1) Absorbance (2) Absorbance (2) Absorbance (2) Resolution:
578 nm 730 nm 434 nm 578 nm 730 nm
0.5284677 0.0061947 0.4415397 0.989618 0.0074553 Salinity (PSU)
0.5282817 0.005692 0.44182 0.9909923 0.0073837 Temperature (°C)
0.527681 0.004988 0.441989 0.989497 0.0070757 Volume 1 (mL)
0.5273843 0.0050253 0.441945 0.9896947 0.0068987 Volume 2 (mL)
0.5267573 0.0050183 0.441949 0.9902247 0.0081397 Absorbance
0.5250737 0.005076 0.4425247 0.9896693 0.0079413
0.523349 0.0052883 0.4423143 0.9888073 0.007325
0.5215283 0.0053047 0.4417483 0.9884023 0.0063463
0.5194663 0.0054733 0.4405297 0.9881943 0.0058793
0.517776 0.0052677 0.439915 0.98738 0.0059237
 Salinity (PSU) Temperature (°C) Volume 1 (mL) Volume 2 (mL)
Repetitions Repetitions Repetitions Repetitions
0.01 0.00130403 0.00130403
0.1 0.00180558 0.00180558
0.0001 0.00230713 0.00230713
0.0001 0.00150465 0.00150465
0.000001 0.00170527 0.00170527
0.00190589 0.00190589
0.00160496 0.00160496
0.00180558 0.00180558
0.00170527 0.00170527
0.00190589 0.00190589
Absorbance (1) Absorbance (1) Absorbance (1) Absorbance (2) Absorbance (2)
434 nm repetitions 578 nm repetitions 730 nm repetitions 434 nm repetitions 578 nm repetitions
Absorbance (2) pH Repetibility:
730 nm repetitions Repetitions Salinity (PSU)
Temperature (°C)
Volume 1 (mL) 0.0003
Volume 2 (mL) 0.0003
Absorbance (1, 434)
Absorbance (1, 578)
Absorbance (1, 730)
Absorbance (2, 434)
Absorbance (2, 578)
Absorbance (2, 730)
pH 0.0026
SUMMARY
pH = 8.078
u(pH) = 0.004
ue(pH) = 0.009
Quality index = 97 %

UNCERTAINTIES Salinity (PSU) Temperature (°C) Volume 1 (mL) Volume 2 (mL) Absorbance (1) Absorbance (1) Absorbance (1) Absorbance (2)
434 nm 578 nm 730 nm 434 nm
Numbers:
n sample 10 10 0 0 10 10 10 10
n repetitions 0 0 10 10 0 0 0 0
n repetibility 0 0 1 1 0 0 0 0

Repetibility:
Sample 0.0014 0.0164 0.0006 0.0011 0.0001 0.0002
Repetitions 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
Repetibility 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000

Uncertainties:
Mean 36.4119 24.99 0.0500 0.0500 0.2307 0.5246 0.0053 0.4416
u(repetibility) 0.0014 0.0164 0.0001 0.0001 0.0006 0.0011 0.0001 0.0002
u(resolution) 0.0029 0.029 0.00003 0.00003 0.0000003 0.0000003 0.0000003 0.0000003
u(combined) 0.0032 0.0332 0.0001 0.0001 0.0006 0.0011 0.0001 0.0002

Quality index:
Maximum 3 3 2 2 3 3 3 3
Position 1 1 2 2 1 1 1 1
Value 3 3 2 2 3 3 3 3
 UNCERTAINTY BUDGET (PLOT)

Uncertainty budget
45

40
Absorbance (2) Absorbance (2) pH
578 nm 730 nm 35

30
10 10 0
25
0 0 0

Variance (%)
0 0 1 20

15

10
0.0003 0.0002
0.0000 0.0000 0.0000 5

0.0000 0.0000 0.0026 0

ity ur
e
0,
1
8,
1
4,
1
0,
2
8,
2
4,
2 V1 V2 pH
l in at 73 57 43 73 57 43
S a r A A A A A A
pe
m
0.9892 0.0070 Te
0.0003 0.0002 0.0026
0.0000003 0.0000003
0.0003 0.0002 0.0026

3 3 2 30 Maximum value
1 1 3
3 3 1 29 Sum
97 % Quality index