Integrated analytical and computer tools for toxicant identification in effect-directed analysis:
Saved in:
| Main Author: | |
|---|---|
| Format: | Thesis Book |
| Language: | English |
| Published: |
Leipzig
Helmholtz Centre for Environmental Research, UFZ
2011
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| Series: | PhD dissertation
2011,7 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | 122 S. graph. Darst. |
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Record in the Search Index
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| adam_text | IMAGE 1
TABLE OF CONTENTS
SUMMARY I
EXTENDED SUMMARY I
LIST OF PUBLICATIONS ARISING FROM THIS WORK IV
1 INTRODUCTION 1
2 BACKGROUND 3
2.1 EFFECT-DIRECTED ANALYSIS 3
2.2 ANALYTICAL TECHNIQUES USED IN EDA 4
2.3 DATABASE SEARCHING AND MASS SPECTRA 5
2.4 IDENTIFICATION OF THE MOLECULAR FORMULA 8
2.5 STRUCTURE GENERATION 9
2.6 SUBSTRUCTURE CLASSIFIERS 10
2.7 ASSESSMENT OF SPECTRAL MATCH 11
2.7.1 PROGRAMS TO CALCULATE FRAGMENTS //
2.7.2 ASSESSING PREDICTED SPECTRA 12
2.7.3 RANKING STRUCTURAL CANDIDATES 15
2.8 ADDITIONAL CRITERIA 16
2.8.1 RETENTION INDICES 16
2.8.2 PARTITIONING COEFFICIENTS 16
2.8.3 STERIC ENERGY 17
2.8.4 EDA SPECIFIC INFORMATION 18
3 STRUCTURE GENERATION AND UNKNOWN SPECTRA 20
3.1 METHODS 20
3.2 RESULTS 23
3.2.1 EXAMPLE WITH A SINGLE SPECTRUM 23
3.2.2 OVERALL RESULTS 26
3.2.3 PROVIDING LINES OF EVIDENCE 28
3.2.4 USE OF TOXICITY CLASSIFIERS 31
3.3 DISCUSSION 31
3.4 OUTCOMES 34
4 MASS SPECTRAL FRAGMENT PREDICTION 35
4. 1 . METHODS TO COMPARE MASS SPECTRAL FRAGMENT PREDICTION 35
4.1.1 PROGRAM SETTINGS AND ABBREVIATIONS 35
4.1.2 FILE AND INPUT PREPARATION 36
4.1.3 COMPARISON 37
4.2 RESULTS OF FRAGMENT PREDICTION AND COMPARISON 39
4.3 RESULTS OF SPECIFIC EXAMPLES 43
4.3.1 SPECIFIC EXAMPLE 1: C 3H5O2CL 43
4.3.2 SPECIFIC EXAMPLE 2: C IHNS2 46
4.3.3 SPECIFIC EXAMPLE 3: C 7H6C12O 49
4.3.4 USING CLASSIFIERS TO ELIMINATE STRUCTURE CANDIDATES 53
4.4 DISCUSSION OF FRAGMENT PREDICTION 54
4.4.1 DOES A HIGH MATCH VALUE MEAN A BETTER RANKING? 54
4.4.2 MATCH VALUE VERSUS ASSIGNMENT QUALITY INDEX 55
4.4.3 CANDIDATE INCLUSION/EXCLUSION 57
4.4.4 WHICH PROGRAM, WHICH SETTINGS? 57
4.5 IMPLICATIONS AND CONCLUSIONS 58
5 STRATEGIES FOR STRUCTURE ELUCIDATION 60
5.1 CALCULATION OF MOLECULAR FORMULA 61
5.1.1 PROGRAMS TO CALCULATE MOLECULAR FORMULAE 62
5.1.2 COMPARISON OF MOLECULAR FORMULA CALCULATIONS 63
BIBLIOGRAFISCHE INFORMATIONEN HTTP://D-NB.INFO/1013373650
DIGITALISIERT DURCH
IMAGE 2
CONTENTS
5.2 RETENTION INDICES AND C, 2HIO02 ISOMERS 66
5.2.1 RETENTION INDEX MEASUREMENT AND PREDICTION 67
5.2.2 RESULTS AND DISCUSSION OF RETENTION INDEX MEASUREMENTS 68
5.3 MATCH VALUE COMPARISON WITH C| 2H,0O2 ISOMERS 70
5.4 STERIC ENERGY AS AN EXCLUSION CRITERION 73
5.4.1 CALCULATION OF STERIC ENERGY 73
5.4.2 STERIC ENERGY DISTRIBUTION 73
5.5 METHOD FOR STRUCTURE GENERATION AND PROGRESSIVE ELIMINATION 76 5.5.7
AUTOMATIC DATA PROCESSING 77
5.6 STRUCTURE GENERATION RESULTS FOR C| 2H,0O2 ISOMERS 78
5.6.1 CLASSIFIER ASSESSMENT 78
5.6.2 COMBINING SUBSTRUCTURAL CLASSIFIERS AND EXCLUSION CRITERIA 80
5.7 DISCUSSION OF STRUCTURE ELIMINATION STRATEGIES 82
5.7.7 SUBSTRUCTURE CLASSIFIER USE 82
5.7.2 BOILING POINT/LEE RETENTION INDEX RESTRICTION 83
5.7.3 PARTITIONING COEFFICIENT (LOGK M) 83
5.7.4 STERIC ENERGY 83
5.7.5 SPECTRAL MATCH 84
5.8 IMPLICATIONS AND CONCLUSIONS 84
6 SUCCESSFUL UNKNOWN IDENTIFICATION IN EDA STUDIES 86
6.1 TENTATIVE IDENTIFICATION OF BITTERFELD GROUNDWATER CONTAMINANTS 86
6.2 DLCLOFENAC AND TRANSFORMATION PRODUCTS 89
6.3 EDA OF ELBE RIVER WATER USING BLUE RAYON AS A PASSIVE SAMPLER 92
6.3.1 METHODS 92
6.3.2 RESULTS - GENERAL 93
6.3.3 BR1A1 19.208 94
6.3.4 BR1A1 25.410 98
6.3.4 DISCUSSION 103
7 SUMMARY AND FUTURE WORK 105
8 ACKNOWLEDGEMENTS 108
9 REFERENCES 109
10 APPENDIX 114
APPENDIX 1 : ADDITIONAL TABLES 114
APPENDIX 2: LIST OF SCRIPTS : 122
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| language | English |
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| spelling | Schymanski, Emma 1980- Verfasser (DE-588)101336659X aut Integrated analytical and computer tools for toxicant identification in effect-directed analysis von Emma Schymanski Leipzig Helmholtz Centre for Environmental Research, UFZ 2011 122 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier PhD dissertation 2011,7 Zugl.: Freiberg, Techn. Univ. Bergakad., Diss., 2011 Gaschromatographie (DE-588)4019330-5 gnd rswk-swf Massenspektrometrie (DE-588)4037882-2 gnd rswk-swf Organische Verbindungen (DE-588)4043816-8 gnd rswk-swf Umweltprobe (DE-588)4222155-9 gnd rswk-swf Schadstoff (DE-588)4051933-8 gnd rswk-swf Umweltanalytik (DE-588)4282985-9 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Umweltprobe (DE-588)4222155-9 s Schadstoff (DE-588)4051933-8 s Organische Verbindungen (DE-588)4043816-8 s Umweltanalytik (DE-588)4282985-9 s Gaschromatographie (DE-588)4019330-5 s Massenspektrometrie (DE-588)4037882-2 s DE-604 PhD dissertation 2011,7 (DE-604)BV035421074 2011,7 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=024464005&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Schymanski, Emma 1980- Integrated analytical and computer tools for toxicant identification in effect-directed analysis PhD dissertation Gaschromatographie (DE-588)4019330-5 gnd Massenspektrometrie (DE-588)4037882-2 gnd Organische Verbindungen (DE-588)4043816-8 gnd Umweltprobe (DE-588)4222155-9 gnd Schadstoff (DE-588)4051933-8 gnd Umweltanalytik (DE-588)4282985-9 gnd |
| subject_GND | (DE-588)4019330-5 (DE-588)4037882-2 (DE-588)4043816-8 (DE-588)4222155-9 (DE-588)4051933-8 (DE-588)4282985-9 (DE-588)4113937-9 |
| title | Integrated analytical and computer tools for toxicant identification in effect-directed analysis |
| title_auth | Integrated analytical and computer tools for toxicant identification in effect-directed analysis |
| title_exact_search | Integrated analytical and computer tools for toxicant identification in effect-directed analysis |
| title_full | Integrated analytical and computer tools for toxicant identification in effect-directed analysis von Emma Schymanski |
| title_fullStr | Integrated analytical and computer tools for toxicant identification in effect-directed analysis von Emma Schymanski |
| title_full_unstemmed | Integrated analytical and computer tools for toxicant identification in effect-directed analysis von Emma Schymanski |
| title_short | Integrated analytical and computer tools for toxicant identification in effect-directed analysis |
| title_sort | integrated analytical and computer tools for toxicant identification in effect directed analysis |
| topic | Gaschromatographie (DE-588)4019330-5 gnd Massenspektrometrie (DE-588)4037882-2 gnd Organische Verbindungen (DE-588)4043816-8 gnd Umweltprobe (DE-588)4222155-9 gnd Schadstoff (DE-588)4051933-8 gnd Umweltanalytik (DE-588)4282985-9 gnd |
| topic_facet | Gaschromatographie Massenspektrometrie Organische Verbindungen Umweltprobe Schadstoff Umweltanalytik Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=024464005&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV035421074 |
| work_keys_str_mv | AT schymanskiemma integratedanalyticalandcomputertoolsfortoxicantidentificationineffectdirectedanalysis |