Details
| Original language | English |
|---|---|
| Article number | 125629 |
| Journal | Chemie der Erde |
| Volume | 80 |
| Issue number | 2 |
| Early online date | 1 May 2020 |
| Publication status | Published - May 2020 |
Abstract
Mass balance calculation is a fundamental approach in geosciences. In petrology and geochemistry, it is widely used for quantitative characterization of phase transition and mass transfer. In a routine petrological practice, this method is commonly used to calculate proportions of the minerals formed from initial or parental bulk composition, or to quantify the reaction coefficients for minerals involved in a chemical reaction that achieves equilibria. In this paper, we present a new mass balance calculation program, GeoBalance, which is written with Visual Basic for Applications (VBA) and built in a macro-enabled Excel™ worksheet. The working algorithm is based on solving the least square problem using pseudo-inverse of matrix and singular value decomposition (SVD) of matrix. Both unconstrained and constrained solution methods are implemented in the program and can be chosen by the user. In addition, input data (e.g. compositions of the minerals) can be different data types, such as cations, oxides, moles of oxides, or moles of mineral endmembers. As a result of calculation, phase proportions are presented as percentages on 100%-normalized basis with residuals (for each chemical component), and a sum of squared estimate of errors (SSE). Monte Carlo simulation of error propagation for evaluating calculation uncertainty is also implemented as an optional function. An additional advantage of our program is that it enables users to perform mass balance calculations for complicated systems with a flexible number of phases and/or chemical components.
Keywords
- Excel VBA program, GeoBalance, Mass balance, Monte Carlo simulation, Singular value decomposition
ASJC Scopus subject areas
- Earth and Planetary Sciences(all)
- Geophysics
- Earth and Planetary Sciences(all)
- Geochemistry and Petrology
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In: Chemie der Erde, Vol. 80, No. 2, 125629, 05.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - GeoBalance
T2 - An Excel VBA program for mass balance calculation in geosciences
AU - Li, Xiaoyan
AU - Zhang, Chao
AU - Almeev, Renat R.
AU - Holtz, Francois
N1 - Funding Information: This work was supported by the National Natural Science Foundation of China (NSFC) Projects ( 41902052 , 41972055 ) and German Research Foundation (DFG) Project AL 1189/8-1 . We thank the comments of Ralf Milke and an anonymous reviewer that have helped to improve this paper. The macro-enabled Excel worksheet of GeoBalance program is provided as a supplementary file online.
PY - 2020/5
Y1 - 2020/5
N2 - Mass balance calculation is a fundamental approach in geosciences. In petrology and geochemistry, it is widely used for quantitative characterization of phase transition and mass transfer. In a routine petrological practice, this method is commonly used to calculate proportions of the minerals formed from initial or parental bulk composition, or to quantify the reaction coefficients for minerals involved in a chemical reaction that achieves equilibria. In this paper, we present a new mass balance calculation program, GeoBalance, which is written with Visual Basic for Applications (VBA) and built in a macro-enabled Excel™ worksheet. The working algorithm is based on solving the least square problem using pseudo-inverse of matrix and singular value decomposition (SVD) of matrix. Both unconstrained and constrained solution methods are implemented in the program and can be chosen by the user. In addition, input data (e.g. compositions of the minerals) can be different data types, such as cations, oxides, moles of oxides, or moles of mineral endmembers. As a result of calculation, phase proportions are presented as percentages on 100%-normalized basis with residuals (for each chemical component), and a sum of squared estimate of errors (SSE). Monte Carlo simulation of error propagation for evaluating calculation uncertainty is also implemented as an optional function. An additional advantage of our program is that it enables users to perform mass balance calculations for complicated systems with a flexible number of phases and/or chemical components.
AB - Mass balance calculation is a fundamental approach in geosciences. In petrology and geochemistry, it is widely used for quantitative characterization of phase transition and mass transfer. In a routine petrological practice, this method is commonly used to calculate proportions of the minerals formed from initial or parental bulk composition, or to quantify the reaction coefficients for minerals involved in a chemical reaction that achieves equilibria. In this paper, we present a new mass balance calculation program, GeoBalance, which is written with Visual Basic for Applications (VBA) and built in a macro-enabled Excel™ worksheet. The working algorithm is based on solving the least square problem using pseudo-inverse of matrix and singular value decomposition (SVD) of matrix. Both unconstrained and constrained solution methods are implemented in the program and can be chosen by the user. In addition, input data (e.g. compositions of the minerals) can be different data types, such as cations, oxides, moles of oxides, or moles of mineral endmembers. As a result of calculation, phase proportions are presented as percentages on 100%-normalized basis with residuals (for each chemical component), and a sum of squared estimate of errors (SSE). Monte Carlo simulation of error propagation for evaluating calculation uncertainty is also implemented as an optional function. An additional advantage of our program is that it enables users to perform mass balance calculations for complicated systems with a flexible number of phases and/or chemical components.
KW - Excel VBA program
KW - GeoBalance
KW - Mass balance
KW - Monte Carlo simulation
KW - Singular value decomposition
UR - http://www.scopus.com/inward/record.url?scp=85085768575&partnerID=8YFLogxK
U2 - 10.1016/j.chemer.2020.125629
DO - 10.1016/j.chemer.2020.125629
M3 - Article
AN - SCOPUS:85085768575
VL - 80
JO - Chemie der Erde
JF - Chemie der Erde
SN - 0009-2819
IS - 2
M1 - 125629
ER -