The Experts below are selected from a list of 100653 Experts worldwide ranked by ideXlab platform
Wolfgang Weinmann - One of the best experts on this subject based on the ideXlab platform.
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electrospray ionization ms ms library of Drugs as database for method development and Drug Identification
Forensic Science International, 2006Co-Authors: Sebastian Dresen, Jurgen Kempf, Wolfgang WeinmannAbstract:An ESI MS/MS library of 800 compounds has been developed and a collection of data is now available for Analyst 1.4 and higher. Compounds include forensically important Drugs, such as illegal Drugs, some deuterated analogues, hypnotics, amphetamines, benzodiazepines, neuroleptics, antidepressants and many others. For setting up the library of product ion spectra, 20-200 ng of the compounds have been injected either by flow injection or via a short LC-column, the precursor ions were chosen from the Q1 scan spectra, and product ion spectra were generated by CID in the collision cell using three different collision energies (20, 35 and 50 eV). Three spectra of each compound have been collected and compound names, CAS numbers, formulas and molecular weights have been added in the database, which has been generated by the Analyst software. The library can be used for compound Identification during general unknown screening analysis by combination of Q1 scan techniques and subsequent MS/MS analysis in a second analytical run. Quantitative procedures for multi Drug analysis using Multiple Reaction Monitoring can be established by selection of product ions and suitable collision energies from the library. For publication of the spectra, PDF-files have been generated and can be viewed on-line as supplementary data or from the website in alphabetical order: (supplementary data, should be made available via ELSEVIER-WEBSITE or via ).
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electrospray ionization ms ms library of Drugs as database for method development and Drug Identification
Forensic Science International, 2006Co-Authors: Sebastian Dresen, Jurgen Kempf, Wolfgang WeinmannAbstract:Abstract An ESI MS/MS library of 800 compounds has been developed and a collection of data is now available for Analyst 1.4 and higher. Compounds include forensically important Drugs, such as illegal Drugs, some deuterated analogues, hypnotics, amphetamines, benzodiazepines, neuroleptics, antidepressants and many others. For setting up the library of product ion spectra, 20–200 ng of the compounds have been injected either by flow injection or via a short LC-column, the precursor ions were chosen from the Q1 scan spectra, and product ion spectra were generated by CID in the collision cell using three different collision energies (20, 35 and 50 eV). Three spectra of each compound have been collected and compound names, CAS numbers, formulas and molecular weights have been added in the database, which has been generated by the Analyst software. The library can be used for compound Identification during general unknown screening analysis by combination of Q1 scan techniques and subsequent MS/MS analysis in a second analytical run. Quantitative procedures for multi Drug analysis using Multiple Reaction Monitoring can be established by selection of product ions and suitable collision energies from the library. For publication of the spectra, PDF-files have been generated and can be viewed on-line as supplementary data or from the website in alphabetical order: http://www.uniklinik-freiburg.de/rechtsmedizin/live/forschung/projekte/lcmsms/ms2-2005-index.html [1] (supplementary data, should be made available via ELSEVIER-WEBSITE or via http://www.uniklinik-freiburg.de/i/rme/de/pix/ms2-2005-index.html ).
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development of a multi target screening analysis for 301 Drugs using a qtrap liquid chromatography tandem mass spectrometry system and automated library searching
Rapid Communications in Mass Spectrometry, 2005Co-Authors: Wolfgang Weinmann, C A Mueller, S Dresen, Andre Schreiber, Merja GergovAbstract:A new multi-target screening (MTS) procedure for Drugs in blood and urine for toxicological analysis has been developed using a hybrid triple-quadrupole linear ion trap mass spectrometer (QTrap) for the fast detection and Identification of 301 forensically important Drugs, e.g. tranquilizers (benzodiazepines), hypnotics, Drugs of abuse (opiates, cocaine, amphetamines, cannabinoids), antidepressants, neuroleptics, and some cardiac Drugs, in one single liquid chromatography/tandem mass spectrometry (LC/MS/MS) analysis. Samples were extracted either with liquid-liquid extraction or solid-phase extraction. A multiple reaction monitoring (MRM) as survey scan and an enhanced product ion (EPI) scan as dependent scan were performed in an information-dependent acquisition (IDA) experiment. Finally, Drug Identification was carried out by library search with a newly developed MS/MS library based on EPI spectra at three different collision energies in positive mode. The advantage of this newly developed method is the possibility to detect and identify 301 Drugs in one single LC/MS/MS run. Copyright © 2005 John Wiley & Sons, Ltd.
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development of a multi target screening analysis for 301 Drugs using a qtrap liquid chromatography tandem mass spectrometry system and automated library searching
Rapid Communications in Mass Spectrometry, 2005Co-Authors: C A Mueller, Wolfgang Weinmann, S Dresen, Andre Schreiber, Merja GergovAbstract:A new multi-target screening (MTS) procedure for Drugs in blood and urine for toxicological analysis has been developed using a hybrid triple-quadrupole linear ion trap mass spectrometer (QTrap) for the fast detection and Identification of 301 forensically important Drugs, e.g. tranquilizers (benzodiazepines), hypnotics, Drugs of abuse (opiates, cocaine, amphetamines, cannabinoids), antidepressants, neuroleptics, and some cardiac Drugs, in one single liquid chromatography/tandem mass spectrometry (LC/MS/MS) analysis. Samples were extracted either with liquid-liquid extraction or solid-phase extraction. A multiple reaction monitoring (MRM) as survey scan and an enhanced product ion (EPI) scan as dependent scan were performed in an information-dependent acquisition (IDA) experiment. Finally, Drug Identification was carried out by library search with a newly developed MS/MS library based on EPI spectra at three different collision energies in positive mode. The advantage of this newly developed method is the possibility to detect and identify 301 Drugs in one single LC/MS/MS run.
Merja Gergov - One of the best experts on this subject based on the ideXlab platform.
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development of a multi target screening analysis for 301 Drugs using a qtrap liquid chromatography tandem mass spectrometry system and automated library searching
Rapid Communications in Mass Spectrometry, 2005Co-Authors: Wolfgang Weinmann, C A Mueller, S Dresen, Andre Schreiber, Merja GergovAbstract:A new multi-target screening (MTS) procedure for Drugs in blood and urine for toxicological analysis has been developed using a hybrid triple-quadrupole linear ion trap mass spectrometer (QTrap) for the fast detection and Identification of 301 forensically important Drugs, e.g. tranquilizers (benzodiazepines), hypnotics, Drugs of abuse (opiates, cocaine, amphetamines, cannabinoids), antidepressants, neuroleptics, and some cardiac Drugs, in one single liquid chromatography/tandem mass spectrometry (LC/MS/MS) analysis. Samples were extracted either with liquid-liquid extraction or solid-phase extraction. A multiple reaction monitoring (MRM) as survey scan and an enhanced product ion (EPI) scan as dependent scan were performed in an information-dependent acquisition (IDA) experiment. Finally, Drug Identification was carried out by library search with a newly developed MS/MS library based on EPI spectra at three different collision energies in positive mode. The advantage of this newly developed method is the possibility to detect and identify 301 Drugs in one single LC/MS/MS run. Copyright © 2005 John Wiley & Sons, Ltd.
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development of a multi target screening analysis for 301 Drugs using a qtrap liquid chromatography tandem mass spectrometry system and automated library searching
Rapid Communications in Mass Spectrometry, 2005Co-Authors: C A Mueller, Wolfgang Weinmann, S Dresen, Andre Schreiber, Merja GergovAbstract:A new multi-target screening (MTS) procedure for Drugs in blood and urine for toxicological analysis has been developed using a hybrid triple-quadrupole linear ion trap mass spectrometer (QTrap) for the fast detection and Identification of 301 forensically important Drugs, e.g. tranquilizers (benzodiazepines), hypnotics, Drugs of abuse (opiates, cocaine, amphetamines, cannabinoids), antidepressants, neuroleptics, and some cardiac Drugs, in one single liquid chromatography/tandem mass spectrometry (LC/MS/MS) analysis. Samples were extracted either with liquid-liquid extraction or solid-phase extraction. A multiple reaction monitoring (MRM) as survey scan and an enhanced product ion (EPI) scan as dependent scan were performed in an information-dependent acquisition (IDA) experiment. Finally, Drug Identification was carried out by library search with a newly developed MS/MS library based on EPI spectra at three different collision energies in positive mode. The advantage of this newly developed method is the possibility to detect and identify 301 Drugs in one single LC/MS/MS run.
C A Mueller - One of the best experts on this subject based on the ideXlab platform.
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development of a multi target screening analysis for 301 Drugs using a qtrap liquid chromatography tandem mass spectrometry system and automated library searching
Rapid Communications in Mass Spectrometry, 2005Co-Authors: Wolfgang Weinmann, C A Mueller, S Dresen, Andre Schreiber, Merja GergovAbstract:A new multi-target screening (MTS) procedure for Drugs in blood and urine for toxicological analysis has been developed using a hybrid triple-quadrupole linear ion trap mass spectrometer (QTrap) for the fast detection and Identification of 301 forensically important Drugs, e.g. tranquilizers (benzodiazepines), hypnotics, Drugs of abuse (opiates, cocaine, amphetamines, cannabinoids), antidepressants, neuroleptics, and some cardiac Drugs, in one single liquid chromatography/tandem mass spectrometry (LC/MS/MS) analysis. Samples were extracted either with liquid-liquid extraction or solid-phase extraction. A multiple reaction monitoring (MRM) as survey scan and an enhanced product ion (EPI) scan as dependent scan were performed in an information-dependent acquisition (IDA) experiment. Finally, Drug Identification was carried out by library search with a newly developed MS/MS library based on EPI spectra at three different collision energies in positive mode. The advantage of this newly developed method is the possibility to detect and identify 301 Drugs in one single LC/MS/MS run. Copyright © 2005 John Wiley & Sons, Ltd.
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development of a multi target screening analysis for 301 Drugs using a qtrap liquid chromatography tandem mass spectrometry system and automated library searching
Rapid Communications in Mass Spectrometry, 2005Co-Authors: C A Mueller, Wolfgang Weinmann, S Dresen, Andre Schreiber, Merja GergovAbstract:A new multi-target screening (MTS) procedure for Drugs in blood and urine for toxicological analysis has been developed using a hybrid triple-quadrupole linear ion trap mass spectrometer (QTrap) for the fast detection and Identification of 301 forensically important Drugs, e.g. tranquilizers (benzodiazepines), hypnotics, Drugs of abuse (opiates, cocaine, amphetamines, cannabinoids), antidepressants, neuroleptics, and some cardiac Drugs, in one single liquid chromatography/tandem mass spectrometry (LC/MS/MS) analysis. Samples were extracted either with liquid-liquid extraction or solid-phase extraction. A multiple reaction monitoring (MRM) as survey scan and an enhanced product ion (EPI) scan as dependent scan were performed in an information-dependent acquisition (IDA) experiment. Finally, Drug Identification was carried out by library search with a newly developed MS/MS library based on EPI spectra at three different collision energies in positive mode. The advantage of this newly developed method is the possibility to detect and identify 301 Drugs in one single LC/MS/MS run.
David A Herold - One of the best experts on this subject based on the ideXlab platform.
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broad spectrum Drug Identification directly from urine using liquid chromatography tandem mass spectrometry
Clinical Chemistry, 1999Co-Authors: Robert L Fitzgerald, Jeffrey D Rivera, David A HeroldAbstract:Background: Currently the rate-limiting step for mass spectrometric analysis of Drugs in biological samples is sample preparation. Many gas chromatography/mass spectrometry (GC/MS) methods are specific for a certain class of compounds, requiring extraction and/or derivatization before analysis. The purpose of this study was to develop a broad spectrum liquid chromatography/mass spectrometry (LC/MS) procedure that allowed for direct analysis of urine specimens with potential for quantitative analysis. Methods: We modified a commercially available column-switching instrument, the REMEDi HS from Bio-Rad Diagnostics, to make it compatible with atmospheric pressure ionization. The system we developed was based on electrospray ionization and used three LC columns to extract, purify, and separate Drugs directly from urine specimens. Drugs and metabolites were tentatively identified on the basis of retention times and (M+H)+ ions. Tandem mass spectrometry (MS/MS) was used to confirm the qualitative Identification of suspected Drugs, using data-dependent acquisition. For quantitative analysis, the cocaine metabolite benzoylecgonine was analyzed using isotope dilution and selected reaction monitoring. Results: Seventeen basic Drugs from a variety of classes of compounds were identified directly from urine without the need for prior sample extraction, using LC and MS/MS. Quantitative analysis was demonstrated for benzoylecgonine. When benzoylecgonine-d3 was used as the internal standard, the method was linear from 30 to 10 000 μg/L (range tested). At these concentrations, the within-run accuracy was ± 10% of the target concentration, with CVs Conclusions: The ability to directly analyze urine for a wide variety of Drug classes, combined with the sensitivity and specificity of LC/MS/MS makes this technique attractive for many clinical, forensic, and biotechnology applications.
Daniel A Spyker - One of the best experts on this subject based on the ideXlab platform.
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2018 annual report of the american association of poison control centers national poison data system npds 36th annual report
Clinical Toxicology, 2019Co-Authors: David D Gummin, Daniel A Spyker, James B Mowry, Daniel E Brooks, Michael C Beuhler, Laura J Rivers, Heba A Hashem, Mark L RyanAbstract:Introduction: This is the 36th Annual Report of the American Association of Poison Control Centers' (AAPCC) National Poison Data System (NPDS). As of 1 January, 2018, 55 of the nation's poison centers (PCs) uploaded case data automatically to NPDS. The upload interval was 7.72 [6.90, 12.0] (median [25%, 75%]) minutes, creating a near real-time national exposure and information database and surveillance system.Methods: We analyzed the case data tabulating specific indices from NPDS. The methodology was similar to that of previous years. Where changes were introduced, the differences are identified. Cases with medical outcomes of death were evaluated by a team of medical and clinical toxicologist reviewers using an ordinal scale of 1-6 to assess the Relative Contribution to Fatality (RCF) of the exposure.Results: In 2018, 2,530,238 closed encounters were logged by NPDS: 2,099,751 human exposures, 57,017 animal exposures, 368,025 information requests, 5,346 human confirmed nonexposures, and 99 animal confirmed nonexposures. United States PCs also made 2,621,242 follow-up calls in 2018. Total encounters showed a 2.96% decline from 2017, while health care facility (HCF) human exposure cases remained nearly steady with a slight decrease of 0.261%. All information requests decreased by 15.5%, medication Identification (Drug ID) requests decreased by 30.2%, and human exposure cases decreased by 0.729%. Human exposures with less serious outcomes have decreased 2.33% per year since 2008, while those with more serious outcomes (moderate, major or death) have increased 4.45% per year since 2000.Consistent with the previous year, the top 5 substance classes most frequently involved in all human exposures were analgesics (10.8%), household cleaning substances (7.28%), cosmetics/personal care products (6.53%), sedatives/hypnotics/antipsychotics (5.53%), and antidepressants (5.22%). For cases with more serious outcomes, sedative/hypnotics/antipsychotics exposures were the class that increased most rapidly, by 1,828 cases/year (9.21%/year) over the past 18 years. Over just the past 10 years (for cases with the most serious outcomes) antidepressant exposures increased most rapidly, by 1,887 cases/year (7.02%/year).The top 5 most common exposures in children age 5 years or less were cosmetics/personal care products (12.1%), household cleaning substances (10.7%), analgesics (9.04%), foreign bodies/toys/miscellaneous (6.87%), and topical preparations (4.69%). Drug Identification requests comprised 18.2% of all information requests. NPDS documented 3,111 human exposures resulting in death; 2,582 (83.0%) of these were judged as related (RCF of 1-Undoubtedly responsible, 2-Probably responsible, or 3-Contributory).Conclusions: These data support the continued value of PC expertise and need for specialized medical toxicology information to manage more serious exposures. Unintentional and intentional exposures continue to be a significant cause of morbidity and mortality in the US. The near real-time status of NPDS represents a national public health resource to collect and monitor US exposure cases and information requests. The continuing mission of NPDS is to provide a nationwide infrastructure for surveillance for all types of exposures (e.g., foreign body, infectious, venomous, chemical agent, or commercial product), and the Identification and tracking of significant public health events. NPDS is a model system for the near real-time surveillance of national and global public health.
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2013 annual report of the american association of poison control centers national poison data system npds 31st annual report
Clinical Toxicology, 2014Co-Authors: James B Mowry, Daniel A Spyker, Louis R Cantilena, Naya Mcmillan, Marsha D FordAbstract:Background: This is the 31st Annual Report of the American Association of Poison Control Centers’ (AAPCC) National Poison Data System (NPDS). As of January 1, 2013, 57 of the nation's poison centers (PCs) uploaded case data automatically to NPDS. The upload interval was 8.08 [7.10, 11.63] (median [25%, 75%]) minutes, creating a near real-time national exposure and information database and surveillance system. Methodology: We analyzed the case data tabulating specific indices from NPDS. The methodology was similar to that of previous years. Where changes were introduced, the differences are identified. Poison center (PC) cases with medical outcomes of death were evaluated by a team of 38 medical and clinical toxicologist reviewers using an ordinal scale of 1–6 to assess the Relative Contribution to Fatality (RCF) of the exposure to the death. Results: In 2013, 3,060,122 closed encounters were logged by NPDS: 2,188,013 human exposures, 59,496 animal exposures, 806,347 information calls, 6,116 human-confirmed nonexposures, and 150 animal-confirmed nonexposures. Total encounters showed a 9.3% decline from 2012, while health care facility human exposure calls were essentially flat, decreasing by 0.1%.All information calls decreased 21.4% and health care facility (HCF) information calls decreased 8.5%, medication Identification requests (Drug ID) decreased 26.8%, and human exposures reported to US PCs decreased 3.8%. Human exposures with less serious outcomes have decreased 3.7% per year since 2008 while those with more serious outcomes (moderate, major or death) have increased by 4.7% per year since 2000. The top five substance classes most frequently involved in all human exposures were analgesics (11.5%), cosmetics/personal care products (7.7%), household cleaning substances (7.6%), sedatives/hypnotics/antipsychotics (5.9%), and antidepressants (4.2%). Sedative/hypnotics/antipsychotics exposures as a class increased most rapidly (2,559 calls/year) over the last 13 years for cases showing more serious outcomes. The top five most common exposures in children of 5 years or less were cosmetics/personal care products (13.8%), household cleaning substances (10.4%), analgesics (9.8%), foreign bodies/toys/miscellaneous (6.9%), and topical preparations (6.1%). Drug Identification requests comprised 50.7% of all information calls. NPDS documented 2,477 human exposures resulting in death with 2,113 human fatalities judged related (RCF of 1, undoubtedly responsible; 2, probably responsible; or 3, contributory). Conclusions: These data support the continued value of PC expertise and need for specialized medical toxicology information to manage the more severe exposures, despite a decrease in calls involving less severe exposures. Unintentional and intentional exposures continue to be a significant cause of morbidity and mortality in the United States. The near real-time, always current status of NPDS represents a national public health resource to collect and monitor US exposure cases and information calls. The continuing mission of NPDS is to provide a nationwide infrastructure for public health surveillance for all types of exposures, public health event Identification, resilience response and situational awareness tracking. NPDS is a model system for the nation and global public health.
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2007 annual report of the american association of poison control centers national poison data system npds 25th annual report
Clinical Toxicology, 2008Co-Authors: Alvin C Bronstein, Daniel A Spyker, Louis R Cantilena, Jody L Green, Barry H. Rumack, Stuart E HeardAbstract:BACKGROUND: This report is the 25th Annual Report of the American Association of Poison Control Centers (AAPCC; http://www.aapcc.org) National Poison Data System (NPDS). During 2007, 60 of the nation's 61 U.S. Poison Centers upload case data automatically. The median upload time is 14 [5.3, 55] (median [25%, 75%]) min creating a real-time national exposure database and surveillance system. METHODOLOGY: We analyzed the case data tabulating specific indices from NPDS. The methodology was similar to that of previous years. Where changes were introduced, the differences are identified. Fatalities were reviewed by a team of 29 medical and clinical toxicologists and assigned to 1 of 6 categories according to Relative Contribution to Fatality. RESULTS: Over 4.2 million calls were captured by NPDS in 2007: 2,482,041 human exposure calls, 1,602,489 information requests, and 131,744 nonhuman exposure calls. Substances involved most frequently in all human exposures were analgesics (12.5% of all exposures). The most common exposures in children less than age 6 were cosmetics/personal care products (10.7% of pediatric exposures). Drug Identification requests comprised 66.8% of all information calls. NPDS documented 1,597 human fatalities. CONCLUSIONS: Poisoning continues to be a significant cause of morbidity and mortality in the United States NPDS represents a valuable national resource to collect and monitor U.S. poisoning exposure cases. It offers one of the few real-time surveillance systems in existence, provides useful data, and is a model for public health surveillance.
