Computational methods for the determination of formation constants:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
New York u.a.
Plenum Pr.
1985
|
| Schriftenreihe: | Modern inorganic chemistry
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XVI, 478 S. |
| ISBN: | 0306419572 |
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Datensatz im Suchindex
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| adam_text | COMPUTATIONAL METHODS FOR THE DETERMINATION OF FORMATION CONSTANTS
EDITED BY DAVID J. LEGGETT DOW CHEMICAL USA TEXAS DIVISION FREEPORT,
TEXAS PLENUM PRESS * NEW YORK AND LONDON CONTENTS 1 THE DETERMINATION OF
FORMATION CONSTANTS: AN OVERVIEW OF COMPUTATIONAL METHODS FOR DATA
PROCESSING DAVID J. LEGGETT 1. INTRODUCTION 1 2. DIRECT SEARCH AND
UNIVARIATE METHODS 2 2.1. GRID, STAR, AND COMPOSITE DESIGNS 2 2.2.
FIBONACCI AND GOLDEN SECTION 3 2.3. HOOKE AND JEEVES, SIMPLEX 3 2.4.
QUADRATIC AND CUBIC INTERPOLATION METHODS 3 2.5. SUMMARY 4 3.
LEAST-SQUARES METHODS 5 3.1. NEWTON-RAPHSON 5 3.2. GAUSS-NEWTON 7 3.3.
LEVENBERG AND MARQUARDT 10 3.4. OBJECTIVE FUNCTION DIFFERENTIATION 11 4.
OTHER METHODS 11 4.1. CURVE FITTING 11 4.2. HOSKMETHOD 12 5. SUMMARY 13
6. REFERENCES 13 2 STRATEGIES FOR SOLUTION EQUILIBRIA STUDIES WITH
SPECIFIC REFERENCE TO SPECTROPHOTOMETRY JOSEF HAVEL AND MILAN MELOUN 1.
ELUCIDATION OF THE EQUILIBRIUM MODEL 19 1.1. INTRODUCTION 19 1.2.
EXPERIMENTAL TECHNIQUES 21 XI XAE CONTENTS 1.3. DATA ANALYSIS 21 1.4.
ADEQUACY OF THE SELECTED MODEL 22 2. DETERMINATION OF PK A S FROM
ABSORBANCE PH STUDIES 23 2.1. INTRODUCTION 23 2.2. MEASUREMENT OF
ABSORBANCE VS. PH DATA 23 2.3. PRELIMINARY DATA HANDLING 24 2.4.
CURVE-FITTING ANALYSIS OF THE ABSORBANCE VS. PH CURVE 25 2.5. MATRIX
REGRESSION ANALYSIS 26 2.6. THERMODYNAMIC DISSOCIATION CONSTANTS 27 3.
INITIAL METHODS FOR INVESTIGATING COMPLEX EQULIBRIA 27 3.1. INTRODUCTION
27 3.2. GRAPHICAL ANALYSIS OF ABSORBANCE VS. PH CURVES 27 3.3 ANALYSIS
OF ABSORBANCE VS. PH CURVES USING PRCEK 30 3.4. CONTINUOUS VARIATION
TECHNIQUES 30 3.5. MOLE RATIO TECHNIQUES 32 3.6. METHOD OF CORRESPONDING
SOLUTIONS 33 4. CONCLUSIONS 34 5. REFERENCES 34 3 MAGEC: A PROGRAM FOR
THE DEFINITE CALIBRATION OF THE GLASS ELECTRODE PETER M. MAY AND DAVID
R. WILLIAMS 1. INTRODUCTION 37 2. DESCRITION OF THE PROGRAM MAGEC 38
2.1. THEORY 38 2.2. USE OF MAGEC FOR ELECTRODE CALIBRATION 39 2.3.
CONCLUSIONS 40 3. REFERENCES 43 4. INSTRUCTIONS FOR THE USE OF MAGEC 44
4.1. BASIC PRINCIPLES 44 4.2. DATA INPUT REQUIREMENTS 45 5. PRESENTATION
OF THE PROGRAM 47 5.1. LISTING OF MAGEC 47 5.2. INPUT DATA 70 4 SCOGS2:
A NONLINEAR LEAST-SQUARES PROGRAM FOR THE EVALUATION OF FORMATION
CONSTANTS OF METAL COMPLEXES D.D. PERRIN AND H. STUNZI 1. INTRODUCTION
71 2. DESCRIPTION OF THE PROGRAM SCOGS2 72 2.1. GENERAL 72 CONTENTS XIII
2.2. MAIN PROGRAM OF SCOGS2-SCOGSH OPTION 74 2.3. SCOGSM OPTION 75 2.4.
SUBROUTINE COGSNR 75 2.5. LIMITS OF SCOGS2 75 2.6. SOME EXAMPLES OF THE
USE OF SCOGS 76 2.7. USING SCOGS2 TO BUILD AN EQUILIBRIUM-MODEL 78 3.
REFERENCES 79 4. INSTRUCTIONS FOR SCOGS2 80 5. PRESENTATION OF THE
PROGRAM 82 5.1. LISTING OF SCOGS2 82 5.2. INPUTDATA 93 5.2.1. DATA FOR
THE SYSTEM COPPER(II)-PHOSPHONOACETATE 93 5.2.2. DATA FOR THE SYSTEM
COPPER(II)-HISTIDINE (3-HYDROXO-L- METHYLPYRIDIN-4-(LH)-ONE) 95 5.2.3.
DATA FOR THE SYSTEM COPPER-P-SULFONATOBENZALDEHYDE THIOSEMICARBAZONE 97
5 MINIQUAD AND MIQUV: TWO APPROACHES FOR THE COMPUTATION OF FORMATION
CONSTANTS FROM POTENTIOMETRIE DATA ALBERTO VACCA AND ANTONIO SABATINI 1.
INTRODUCTION 99 2. DESCRIPTION OF THE PROGRAMS 99 2.1. PROGRAM MINIQUAD
100 2.2. PROGRAMMIQUV 103 2.3. COMMENTS 104 3. REFERENCES 106 4.
INSTRUCTIONS FOR THE PROGRAMS 106 4.1. DETAILS OF THE INPUT FILE 106
4.2. DESCRIPTION OF THE OUTPUT 110 5. PRESENTATION OF THE PROGRAMS 110
5.1. LISTING OF THE MINIQUAD 110 5.1.1. INPUTDATA 130 5.2. LISTING OF
MIQUV 134 5.2.1. INPUTDATA 155 6 SQUAD: STABILITY QUOTIENTS FROM
ABSORBANCE DATA DAVID J. LEGGETT 1. INTRODUCTION 159 2. DESCRIPTION OF
THE PROGRAM SQUAD 160 2.1. MATHEMATICAL ALGORITHMS 160 XIV CONTENTS 2.2.
PRINCIPLES OF DATA INPUT 164 2.3. SUGGESTIONS FOR THE USE OF SQUAD 166
2.4. MODIFICATIONS TO SQUAD 167 3. REFERENCES 168 4. INSTRUCTIONS FOR
SQUAD 169 4.1. INTRODUCTION 169 4.2. DETAILS OF THE DATA INPUT 169 5.
PRESENTATION OF THE PROGRAM 173 5.1. LISTING OF SQUAD 173 5.2. INPUT
DATA 217 7 GENERAL COMPUTER PROGRAMS FOR THE DETERMINATION OF FORMATION
CONSTANTS FROM VARIOUS TYPES OF DATA JOSEF HAVEL AND MILAN MELOUN 1.
MULTIPARAMETRIC CURVE FITTING USING ABLET 221 1.1. INTRODUCTION 221 1.2.
THE PIT-MAPPING TECHNIQUE 222 1.3. DESCRIPTION OF THE PROGRAM ABLET
224 1.3.1. ROUTINES SPECIFIC TO THE MODEL 224 1.3.2. BASIC ROUTINES OF
THE ABLET FAMILY 226 1.4. DATA INPUT INSTRUCTIONS 227 1.4.1.
INTRODUCTION 227 1.4.2. DATA INPUT REQUIREMENTS 229 1.4.3. ALGORITHMIC
AND HEURISTIC STRATEGIES 231 1.5. LISTING OF ABLET 232 2. MRLET:
FORMATION CONSTANTS OF M M L* FROM MOLE RATIO DATA 252 2.1. MODEL
FORMULATION 252 2.2. DESCRIPTION OF MRLET 253 2.3. DATA INPUT
REQUIREMENTS 254 2.4. PRESENTATION OF MRLET 255 2.4.1. LISTING OF MRLET
255 2.4.2. INPUTDATA 259 3. POLET: FORMATION CONSTANTS FROM
POTENTIOMETRIE DATA 259 3.1. MODEL FORMULATION 259 3.2. DESCRIPTION OF
POLET 260 3.3. DATA INPUT REQUIREMENTS 261 3.4. PRESENTATION OF POLET
262 3.4.1. LISTING OF POLET 262 3.4.2. INPUTDATA 268 CONTENTS XV 4.
EXLET: FORMATION CONSTANTS AND RELATED PARAMETERS FROM
SPECTROPHOTOMETRIC EXTRACTION DATA 269 4.1. MODEL FORMULATION 269 4.2.
DESCRIPTION OF EXLET 270 4.3. DATA INPUT REQUIREMENTS 271 4.4.
PRESENTATION OF EXLET 273 4.4.1. LISTING OF EXLET 273 4.4.2. INPUTDATA
280 5. OTHER PROGRAMS OF THE ABLET FAMILY 283 5.1. DHLET: ESTIMATION OF
THERMODYNAMIC DISSOCIATION CONSTANTS AND EXTENDED DEBYE-HUCKEL
PARAMETERS 284 5.2. DCLET: ESTIMATION OF SUCCESSIVE DISSOCIATION
CONSTANTS FROM PH-ABSORBANCE DATA 284 5.3. NCLET: EVALUATION OF
COMPETITIVE EQUILIBRIA IN A CHELATOMETRIC TITRATION 285 5.3.1. LISTING
OF MAIN, DATA, VBBE, AND SKRIK FOR NCLET .. 286 6. REFERENCES 289 8
PSEQUAD: A COMPREHENSIVE PROGRAM FOR THE EVALUATION OF POTENTIOMETRIE
AND/OR SPECTROPHOTOMETRIC EQUILIBRIUM DATA USING ANALYTICAL DERIVATIVES
L. ZEKANY AND I. NAGYPAL 1. INTRODUCTION 291 2. DESCRIPTION OF THE
PROGRAM PSEQUAD 293 2.1. CALCULATION OF THE FREE CONCENTRATIONS 293 2.2.
REFINEMENT OF THE FORMATION CONSTANTS AND/OR THE MOLAR ABSORPTIVITIES
296 2.3. MODEL SELECTION BY PSEQUAD 296 2.4. ESTIMATION OF PARAMETER
CORRELATION 297 2.5. PROGRAM LIMITS 298 3. REFERENCES 299 4. PROGRAM
INSTRUCTIONS 299 4.1. INTRODUCTION 299 4.2. INPUT OF POTENTIOMETRIE
AND/OR PHOTOMETRIE DATA 301 4.3. DATA PROCESSING OPTIONS AND
INSTRUCTIONS 303 5. PRESENTATION OF THE PROGRAM 308 5.1. LISTING OF
PSEQUAD 308 5.2. INPUTDATA 345 5.2.1. EXPERIMENTAL DETAILS 345 5.2.2.
DATA FOR THE SYSTEM COPPER(II)-NITRILOACETIC ACID 346 5.3. OUTPUT FROM
PSEQUAD 352 XVI CONTENTS 9 STBLTY: METHODS FOR CONSTRUCTION AND
REFINEMENT OF EQUILIBRIUM MODELS ALEX AVDEEF 1. INTRODUCTION 355 2.
PROGRAM DESCRIPTICN 355 2.1. COMPUTER GENERATION OF POTENTIOMETRIE DATA
AND DISTRIBUTION OF SPECIES 359 2.2. DATA REDUCTION AND BJERRUM ANALYSIS
360 2.3. FREE-ION CONCENTRATION IN SOLUTION (FICS) METHODOLOGY 363 2.4.
AVERAGE COMPOSITION OF SPECIES IN SOLUTION (ACSS) METHODOLOGY 365 2.5.
LINEAR LEAST-SQUARES REFINEMENT OF CONSTANTS 367 2.6. NONLINEAR
LEAST-SQUARES REFINEMENT OF CONSTANTS: PH DATA 368 2.7. NONLINEAR
LEAST-SQUARES OF CONSTANTS: PM, PL, AND PH DATA 369 2.8. NONLINEAR
LEAST-SQUARES REFINEMENT OF THE TOTAL CONCENTRATIONS ... 370 2.9.
ANALYSIS OF VARIANCE 370 2.10. ACKNOWLEDGMENTS 371 3. REFERENCES 371 4.
DESCRIPTION OF BATCH INPUT PROTOCOL 372 4.1. FANTASY CALCULATION 373
4.1.1. INSTRUCTIONS FOR DATA INPUT 373 4.1.2. INPUT DATA FOR FANTASY
CALCULATION 376 4.2. DATA REDUCTION 376 4.2.1. INSTRUCTIONS FOR DATA
INPUT 376 4.2.2. INPUT DATA FOR DATA REDUCTION 379 4.3. VARIATION 392
4.4 PX FROM VARIATION 393 4.5 STOICHIOMETRIC COEFS 394 4.5.1.
INSTRUCTIONS FOR DATA INPUT 394 4.5.2. INPUT DATA FOR VARIATION, PX FROM
VARIATION, AND STOICHIOMETRIC COEFS 395 4.6. LINEAR LS REFINE 407 4.7.
NONLINEAR LS REFINE 408 4.7.1. INSTRUCTIONS FOR DATA INPUT 408 4.7.2.
INPUT DATA FOR NONLINEAR LS REFINE 410 4.8. ANALYSIS OF VARIANCE 412
4.8.1. INSTRUCTIONS FOR DATA INPUT 412 4.8.2. INPUT DATA FOR ANALYSIS
VARIANCE 413 5. SOURCE LISTING OF STBLTY 413 INDEX 475
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| genre | Formationskonstante gnd |
| genre_facet | Formationskonstante |
| id | DE-604.BV000478928 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-09T15:14:34Z |
| institution | BVB |
| isbn | 0306419572 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-000295491 |
| oclc_num | 450542161 |
| open_access_boolean | |
| owner | DE-12 DE-355 DE-BY-UBR |
| owner_facet | DE-12 DE-355 DE-BY-UBR |
| physical | XVI, 478 S. |
| publishDate | 1985 |
| publishDateSearch | 1985 |
| publishDateSort | 1985 |
| publisher | Plenum Pr. |
| record_format | marc |
| series2 | Modern inorganic chemistry |
| spelling | Computational methods for the determination of formation constants ed. by David J. Leggett New York u.a. Plenum Pr. 1985 XVI, 478 S. txt rdacontent n rdamedia nc rdacarrier Modern inorganic chemistry Spektroskopie (DE-588)4056138-0 gnd rswk-swf Datenverarbeitung (DE-588)4011152-0 gnd rswk-swf Chemisches Gleichgewicht (DE-588)4147642-6 gnd rswk-swf Potentiometrie (DE-588)4131212-0 gnd rswk-swf Chemometrie (DE-588)4299578-4 gnd rswk-swf Stabilitätskonstante (DE-588)4182704-1 gnd rswk-swf Formationskonstante gnd rswk-swf Datenverarbeitung (DE-588)4011152-0 s Formationskonstante f Chemometrie (DE-588)4299578-4 s DE-604 Stabilitätskonstante (DE-588)4182704-1 s Spektroskopie (DE-588)4056138-0 s Potentiometrie (DE-588)4131212-0 s Chemisches Gleichgewicht (DE-588)4147642-6 s Leggett, David J. Sonstige oth GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=000295491&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Computational methods for the determination of formation constants Spektroskopie (DE-588)4056138-0 gnd Datenverarbeitung (DE-588)4011152-0 gnd Chemisches Gleichgewicht (DE-588)4147642-6 gnd Potentiometrie (DE-588)4131212-0 gnd Chemometrie (DE-588)4299578-4 gnd Stabilitätskonstante (DE-588)4182704-1 gnd |
| subject_GND | (DE-588)4056138-0 (DE-588)4011152-0 (DE-588)4147642-6 (DE-588)4131212-0 (DE-588)4299578-4 (DE-588)4182704-1 |
| title | Computational methods for the determination of formation constants |
| title_auth | Computational methods for the determination of formation constants |
| title_exact_search | Computational methods for the determination of formation constants |
| title_full | Computational methods for the determination of formation constants ed. by David J. Leggett |
| title_fullStr | Computational methods for the determination of formation constants ed. by David J. Leggett |
| title_full_unstemmed | Computational methods for the determination of formation constants ed. by David J. Leggett |
| title_short | Computational methods for the determination of formation constants |
| title_sort | computational methods for the determination of formation constants |
| topic | Spektroskopie (DE-588)4056138-0 gnd Datenverarbeitung (DE-588)4011152-0 gnd Chemisches Gleichgewicht (DE-588)4147642-6 gnd Potentiometrie (DE-588)4131212-0 gnd Chemometrie (DE-588)4299578-4 gnd Stabilitätskonstante (DE-588)4182704-1 gnd |
| topic_facet | Spektroskopie Datenverarbeitung Chemisches Gleichgewicht Potentiometrie Chemometrie Stabilitätskonstante Formationskonstante |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=000295491&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT leggettdavidj computationalmethodsforthedeterminationofformationconstants |