Abstract:
:MSforID represents a database of tandem mass spectral data obtained from (quasi-)molecular ions produced by atmospheric pressure ionization methods. At the current stage of development the library contains 12 122 spectra of 1208 small (bio-)organic molecules. The present work was aimed to evaluate the performance of the MSforID library in terms of accuracy and transferability with a collection of fragment ion mass spectra from various compounds acquired on multiple instruments. A literature survey was conducted to collect the set of sample spectra. A total number of 554 spectra covering 291 compounds were extracted from 109 publications. The majority of spectra originated from publications on applications of LC/MS/MS in drug monitoring, pharmacokinetics, environmental analysis, forensic analysis as well as food analysis. Almost all types of tandem mass spectrometric instruments distributed by the five most important instrument vendors were included in the study. The overall sensitivity of library search was found to be 96.4%, which clearly proves that the MSforID library can successfully handle data from a huge variety of mass spectrometric instruments to allow accurate compound identification. Only for spectra containing three or more fragment ions, however, the rate of classified matches (= matches with a relative average match probability (ramp) score > 40.0) was 95%. Ambiguous or unclassified results were mainly obtained for searches with single precursor-to-fragment ion transitions due to the insufficient specificity of such a low amount of structural information to unequivocally define a single compound.
journal_name
Drug Test Analjournal_title
Drug testing and analysisauthors
Würtinger P,Oberacher Hdoi
10.1002/dta.341subject
Has Abstractpub_date
2012-03-01 00:00:00pages
235-41issue
3-4eissn
1942-7603issn
1942-7611journal_volume
4pub_type
杂志文章abstract::A quantitative structure-property relationship (QSPR) study based on an artificial neural network (ANN) was carried out for the prediction of the microemulsion liquid chromatography polar surface area (PSA) of a set of 32 drug compounds. The genetic algorithm-kernel partial least squares (GA-KPLS) method was used as a...
journal_title:Drug testing and analysis
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journal_title:Drug testing and analysis
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abstract::The laboratory anti-doping services during XXII Winter Olympic and XI Paralympic games in Sochi in 2014 were provided by a satellite laboratory facility located within the strictly secured Olympic Park. This laboratory, established and operated by the personnel of Antidoping Center, Moscow, has been authorized by the ...
journal_title:Drug testing and analysis
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abstract::Therapeutic drug monitoring (TDM) of immunosuppressive drugs (ISDs) with a narrow therapeutic index is an increasingly popular tool for minimizing drug toxicity while maximizing the prevention of graft loss and organ rejection. This review focuses on trends regarding analytical methods for the TDM of ISDs since 2011. ...
journal_title:Drug testing and analysis
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abstract::Inhibition of acetylcholinesterase (AChE) is the main mechanism of action of organophosphorus compounds (OP), and AChE reactivators (oximes) are at present the only causal therapeutic approach. Being the key target of OP toxicity, AChE may serve as a valuable tool for diagnosis of OP exposure as well as for the invest...
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abstract::Higenamine was included in the World Anti-Doping Agency (WADA) Prohibited Substances and Methods List as a β2 -adrenoceptor agonist in 2017, thereby resulting in its prohibition both in and out of competition. The present mini review describes the physiology and pharmacology of adrenoceptors, summarizes the literature...
journal_title:Drug testing and analysis
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journal_title:Drug testing and analysis
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journal_title:Drug testing and analysis
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journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2332
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abstract::Eurycoma longifolia Jack (Tongkat Ali, Simaroubaceae) is a medicinal plant endemic to South-East Asia. For centuries, different parts of the plant have been used as a natural remedy to treat fever, hypertension, or sexual insufficiency. Today, Eurycoma longifolia preparations are commercially available and advertised ...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2449
更新日期:2019-01-01 00:00:00
abstract::Accurate on-site devices to screen for drug intake are critical for establishing whether an individual is driving under the influence of drugs (DUID); however, on-site oral fluid (OF) cocaine device performance is variable. We evaluated the performance of a newly developed benzoylecgonine (BE) test-strip for the Draeg...
journal_title:Drug testing and analysis
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doi:10.1002/dta.1966
更新日期:2016-03-01 00:00:00
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journal_title:Drug testing and analysis
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doi:10.1002/dta.1749
更新日期:2015-01-01 00:00:00
abstract::In Italy, Workplace Drug Testing (WDT) has been compulsory by law for specific categories of workers since 2008, offering the opportunity to compare studies conducted within a single regulatory framework. The aims of this paper are to estimate the overall prevalence of WDT positivity (at screening survey) among Italia...
journal_title:Drug testing and analysis
pub_type: 杂志文章,meta分析,评审
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更新日期:2017-06-01 00:00:00
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journal_title:Drug testing and analysis
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doi:10.1002/dta.1453
更新日期:2013-05-01 00:00:00
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journal_title:Drug testing and analysis
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更新日期:2020-06-01 00:00:00
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更新日期:2017-08-01 00:00:00
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journal_title:Drug testing and analysis
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journal_title:Drug testing and analysis
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journal_title:Drug testing and analysis
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更新日期:2018-11-01 00:00:00
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journal_title:Drug testing and analysis
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更新日期:2010-11-01 00:00:00
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pub_type: 杂志文章
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更新日期:2012-01-01 00:00:00
abstract::Buprenorphine and methadone are commonly used medications for opioid maintenance treatment (OMT), using sublingual and oral administration, respectively. Although beneficial for OMT, these drugs can also be abused by intravenous administration. In intravenous abuse cases, the adjuvants lactose and sucrose are excreted...
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abstract::Flubromazolam is a triazole benzodiazepine with high potency and long-lasting central nervous system depressant effects; however, limited data about its pharmacokinetics are available. Here, we report in vitro studies of the human flubromazolam metabolism analyzed by liquid chromatography high-resolution mass spectrom...
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更新日期:2017-08-01 00:00:00
abstract::Since the appearance of recombinant human growth hormone (rhGH) in the 1980s, its expansion and acquisition through the black market has increased, so the detection of its abuse continues to be a challenge. New biomarkers that are more reliable and sensitive, allowing a larger detection window, are still needed. In th...
journal_title:Drug testing and analysis
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更新日期:2017-07-01 00:00:00
abstract::Peroxisome-proliferator-activated receptor (PPAR) delta and adenosine monophosphate (AMP)-activated protein kinases (AMPKs) regulate the metabolic and contractile characteristics of myofibres. PPAR proteins are nuclear receptors that function as transcription factors and regulate the expression of multiple genes. AMPK...
journal_title:Drug testing and analysis
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