TY - JOUR
T1 - pHT measurements of TRIS buffer solutions in artificial seawater matrix in the salinity range 5–40 and temperature range 5–40°C. Part 2
T2 - Uncertainty of pHT values
AU - Schäfer, Rieke
AU - Capitaine, Gaëlle
AU - Bastkowski, Frank
AU - Stoica, Daniela
AU - Pellegrino, Olivier
AU - Quendera, Raquel
AU - Achterberg, Eric P.
AU - Clegg, Simon L.
AU - Fisicaro, Paola
AU - Seitz, Steffen
PY - 2025/12/1
Y1 - 2025/12/1
N2 - In the first part of this study, we determined a fit function which allows the calculation of the total pH (pH T ) value of an artificial seawater/2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) buffer, extrapolated to 0 mol kg−1 H 2 O TRIS molality (i.e. to a true pH T scale), in terms of temperature and practical salinity. In this second part, we present a method to quantify the uncertainty of that function. The uncertainty plays an important role in the characterization of the indicator dye used for the routine spectrophotometric pH T measurement in seawater. However, it has not been determined previously. We assigned uncertainties to measured input quantities, and propagated them through the calculation steps described in the first part. Both, analytical uncertainty calculation and Monte Carlo simulations have been applied to adequately consider the various steps of the procedure needed to calculate pH T values of artificial seawater. The combined standard uncertainty of pH T ( S , T , b ( TRIS ) = 0 mol kg −1 H 2 O ) for artificial seawater/TRIS buffers was 0.0011 over the practical salinity range 5 to 40 and temperature range 5 °C to 40 °C. This uncertainty can now be used to determine, the uncertainties of the characterization of the indicator dye used for seawater pH T measurements.
AB - In the first part of this study, we determined a fit function which allows the calculation of the total pH (pH T ) value of an artificial seawater/2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) buffer, extrapolated to 0 mol kg−1 H 2 O TRIS molality (i.e. to a true pH T scale), in terms of temperature and practical salinity. In this second part, we present a method to quantify the uncertainty of that function. The uncertainty plays an important role in the characterization of the indicator dye used for the routine spectrophotometric pH T measurement in seawater. However, it has not been determined previously. We assigned uncertainties to measured input quantities, and propagated them through the calculation steps described in the first part. Both, analytical uncertainty calculation and Monte Carlo simulations have been applied to adequately consider the various steps of the procedure needed to calculate pH T values of artificial seawater. The combined standard uncertainty of pH T ( S , T , b ( TRIS ) = 0 mol kg −1 H 2 O ) for artificial seawater/TRIS buffers was 0.0011 over the practical salinity range 5 to 40 and temperature range 5 °C to 40 °C. This uncertainty can now be used to determine, the uncertainties of the characterization of the indicator dye used for seawater pH T measurements.
KW - Harned cell measurements
KW - Metrology
KW - Monte Carlo simulation
KW - Total pH
KW - Weighted RMSE
UR - http://www.scopus.com/inward/record.url?scp=105020944570&partnerID=8YFLogxK
U2 - 10.1016/j.marchem.2025.104573
DO - 10.1016/j.marchem.2025.104573
M3 - Article
AN - SCOPUS:105020944570
SN - 0304-4203
VL - 273
JO - Marine Chemistry
JF - Marine Chemistry
M1 - 104573
ER -