### Abstract

Data sets originated from different sources are typically used simultaneously either in data banks or in data bases of flowsheeting programs. If these data sets concern different kinds of data, they ought to be in accordance with the laws of thermodynamics. This is not assured, however, and in many cases it is not even checked. Methods used for data compilation rely on approximate models, which may bias the residuals. Two model-free methods are proposed, where the residuals of the thermodynamic differential equations are investigated. The first method is a χ^{2} test based on a quadratic form of the f residuals, involving variances of the elementary measurements, if they are available. The second method is a rather sensitive trend/shift analysis of residuals, which does not require the knowledge of error variances. The examples are the Clausius-Clapeyron equation, a binary vapor-liquid equilibrium data set and a simultaneous treatment of PVT and caloric data.

Original language | English |
---|---|

Pages (from-to) | 89-113 |

Number of pages | 25 |

Journal | Fluid Phase Equilibria |

Volume | 110 |

Issue number | 1-2 |

DOIs | |

Publication status | Published - 1995 |

### Fingerprint

### Keywords

- data treatment
- methods of calculation
- mixtures
- pure compounds
- theory
- thermodynamic consistency

### ASJC Scopus subject areas

- Chemical Engineering(all)
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)

### Cite this

*Fluid Phase Equilibria*,

*110*(1-2), 89-113. https://doi.org/10.1016/0378-3812(95)02745-Z

**Thermodynamic consistency of data banks.** / Miklós, D.; Kemény, S.; Almásy, G.; Kollár-Hunek, K.

Research output: Contribution to journal › Article

*Fluid Phase Equilibria*, vol. 110, no. 1-2, pp. 89-113. https://doi.org/10.1016/0378-3812(95)02745-Z

}

TY - JOUR

T1 - Thermodynamic consistency of data banks

AU - Miklós, D.

AU - Kemény, S.

AU - Almásy, G.

AU - Kollár-Hunek, K.

PY - 1995

Y1 - 1995

N2 - Data sets originated from different sources are typically used simultaneously either in data banks or in data bases of flowsheeting programs. If these data sets concern different kinds of data, they ought to be in accordance with the laws of thermodynamics. This is not assured, however, and in many cases it is not even checked. Methods used for data compilation rely on approximate models, which may bias the residuals. Two model-free methods are proposed, where the residuals of the thermodynamic differential equations are investigated. The first method is a χ2 test based on a quadratic form of the f residuals, involving variances of the elementary measurements, if they are available. The second method is a rather sensitive trend/shift analysis of residuals, which does not require the knowledge of error variances. The examples are the Clausius-Clapeyron equation, a binary vapor-liquid equilibrium data set and a simultaneous treatment of PVT and caloric data.

AB - Data sets originated from different sources are typically used simultaneously either in data banks or in data bases of flowsheeting programs. If these data sets concern different kinds of data, they ought to be in accordance with the laws of thermodynamics. This is not assured, however, and in many cases it is not even checked. Methods used for data compilation rely on approximate models, which may bias the residuals. Two model-free methods are proposed, where the residuals of the thermodynamic differential equations are investigated. The first method is a χ2 test based on a quadratic form of the f residuals, involving variances of the elementary measurements, if they are available. The second method is a rather sensitive trend/shift analysis of residuals, which does not require the knowledge of error variances. The examples are the Clausius-Clapeyron equation, a binary vapor-liquid equilibrium data set and a simultaneous treatment of PVT and caloric data.

KW - data treatment

KW - methods of calculation

KW - mixtures

KW - pure compounds

KW - theory

KW - thermodynamic consistency

UR - http://www.scopus.com/inward/record.url?scp=0343121874&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0343121874&partnerID=8YFLogxK

U2 - 10.1016/0378-3812(95)02745-Z

DO - 10.1016/0378-3812(95)02745-Z

M3 - Article

VL - 110

SP - 89

EP - 113

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1-2

ER -