Mass spectrometry最新文献_第10页

Winners of CASMI2013: Automated Tools and Challenge Data. CASMI2013的获奖者:自动化工具和挑战数据。

Mass spectrometry Pub Date : 2014-08-01 DOI: 10.5702/massspectrometry.S0039

T. Nishioka, T. Kasama, T. Kinumi, H. Makabe, Fumio Matsuda, Daisuke Miura, M. Miyashita, Takemichi Nakamura, Kenichi Tanaka, Atsushi Yamamoto

{"title":"Winners of CASMI2013: Automated Tools and Challenge Data.","authors":"T. Nishioka, T. Kasama, T. Kinumi, H. Makabe, Fumio Matsuda, Daisuke Miura, M. Miyashita, Takemichi Nakamura, Kenichi Tanaka, Atsushi Yamamoto","doi":"10.5702/massspectrometry.S0039","DOIUrl":"https://doi.org/10.5702/massspectrometry.S0039","url":null,"abstract":"CASMI (Critical Assessment of Small Molecule Identification) is a contest in which participants identify the molecular formula and chemical structure of challenging molecules using blind mass spectra as the challenge data. Seven research teams participated in CASMI2013. The winner of CASMI2013 was the team of Andrew Newsome and Dejan Nikolic, the University of Illinois at Chicago, IL, USA. The team identified 15 among 16 challenge molecules by manually interpreting the challenge data and by searching in-house and public mass spectral databases, and chemical substance and literature databases. MAGMa was selected as the best automated tool of CASMI2013. In some challenges, most of the automated tools successfully identified the challenge molecules, independent of the compound class and magnitude of the molecular mass. In these challenge data, all of the isotope peaks and the product ions essential for the identification were observed within the expected mass accuracy. In the other challenges, most of the automated tools failed, or identified solution candidates together with many false-positive candidates. We then analyzed these challenge data based on the quality of the mass spectra, the dissociation mechanisms, and the compound class and elemental composition of the challenge molecules.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"43 1","pages":"S0039"},"PeriodicalIF":0.0,"publicationDate":"2014-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80777287","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 22

Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS. 使用MetFrag, MetFusion和MOLGEN-MS/MS解决CASMI 2013。

Mass spectrometry Pub Date : 2014-08-01 DOI: 10.5702/massspectrometry.S0036

Emma L. Schymanski, Michael Gerlich, Christoph Ruttkies, S. Neumann

{"title":"Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS.","authors":"Emma L. Schymanski, Michael Gerlich, Christoph Ruttkies, S. Neumann","doi":"10.5702/massspectrometry.S0036","DOIUrl":"https://doi.org/10.5702/massspectrometry.S0036","url":null,"abstract":"The second Critical Assessment of Small Molecule Identification (CASMI) contest took place in 2013. A joint team from the Swiss Federal Institute of Aquatic Science and Technology (Eawag) and Leibniz Institute of Plant Biochemistry (IPB) participated in CASMI 2013 with an automatic workflow-style entry. MOLGEN-MS/MS was used for Category 1, molecular formula calculation, restricted by the information given for each challenge. MetFrag and MetFusion were used for Category 2, structure identification, retrieving candidates from the compound databases KEGG, PubChem and ChemSpider and joining these lists pre-submission. The results from Category 1 were used to guide whether formula or exact mass searches were performed for Category 2. The Category 2 results were impressive considering the database size and automated regime used, although these could not compete with the manual approach of the contest winner. The Category 1 results were affected by large m/z and ppm values in the challenge data, where strategies beyond pure enumeration from other participants were more successful. However, the combination used for the CASMI 2013 entries was extremely useful for developing decision-making criteria for automatic, high throughput general unknown (non-target) identification and for future contests.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"PP 1","pages":"S0036"},"PeriodicalIF":0.0,"publicationDate":"2014-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84551448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 16

Chiral Differentiation of Amino Acids by In-Source Collision-Induced Dissociation Mass Spectrometry. 源内碰撞诱导解离质谱分析氨基酸的手性分化。

Mass spectrometry Pub Date : 2014-04-01 DOI: 10.5702/massspectrometry.S0031

Xianglei Kong, Zhaiyi Huo, W. Zhai

引用次数: 2

Electrospray Ionization on Solid Substrates. 固体基板上的电喷雾电离。

Mass spectrometry Pub Date : 2014-04-01 DOI: 10.5702/massspectrometry.S0028

Pui-kin So, Bin Hu, Z. Yao

引用次数: 15

Recent Development of Mass Spectrometric Technologies in Asia and Oceania. 质谱技术在亚洲和大洋洲的最新发展。

Mass spectrometry Pub Date : 2014-04-01 DOI: 10.5702/massspectrometry.K0006

Yu-Ju Chen, J. Shiea

引用次数: 0

Silver Oxide Based Nanoparticle Assisted Laser Desorption/Ionization Mass Spectrometry for the Detection of Low Molecular Weight Compounds. 氧化银纳米粒子辅助激光解吸/电离质谱法检测低分子量化合物。

Mass spectrometry Pub Date : 2014-04-01 DOI: 10.5702/massspectrometry.S0025

S. Taira, H. Taguchi, Reiko Fukuda, Kohei Uematsu, Y. Ichiyanagi, Yukie Tanaka, Yutaka Fujii, H. Katano

引用次数: 7

Study of Isobaric Interference in Quantification of Citrulline by Parallel Fragmentation Monitoring. 平行破碎监测定量瓜氨酸的等压干扰研究。

Mass spectrometry Pub Date : 2014-04-01 DOI: 10.5702/massspectrometry.S0030

E. W. Y. Ng, H. S. Lam, P. Ng, T. Poon

{"title":"Study of Isobaric Interference in Quantification of Citrulline by Parallel Fragmentation Monitoring.","authors":"E. W. Y. Ng, H. S. Lam, P. Ng, T. Poon","doi":"10.5702/massspectrometry.S0030","DOIUrl":"https://doi.org/10.5702/massspectrometry.S0030","url":null,"abstract":"Parallel Fragmentation Monitoring (PFM), which is an analogue of selected reaction monitoring (SRM), is a recently developed method for quantification of small molecules by MALDI-TOF/TOF mass spectrometry (MS). It is well known that isobaric interference substances can be occasionally present in complex biological samples, and affect the accuracy of measurement by SRM. Unfortunately, by design it is not possible to assess whether isobaric interference happens in a SRM analysis. In contrast, the unique design of PFM should allow quick inspection for isobaric interference and subsequent correction. In this study, using arginine as an example, interference effect of isobaric structural analogs on the quantification of citrulline by PFM was evaluated. Our results showed that the presence of arginine affected the measured concentrations of citrulline standard solutions in a concentration dependent manner. Such interference could be observed readily in the MS/MS spectra, and contributed by [arginine+H-NH3](+) fragment ion. Because of having highly similar mass, (13)C-isotope of [arginine+H-NH3](+) fragment ion overlapped with monoisotope of [citrulline+H-NH3](+) fragment ion, which was used as the report ion for quantification. However, such interference could be mathematically eliminated or minimized through estimation of the signal intensity of the (13)C-isotopic peak of [arginine+H-NH3](+) from the intensity of the corresponding monoisotopic peak according to isotope distribution of elements. Furthermore, the presence of interfering fragment ions could be avoided by optimizing MALDI ionization condition. In conclusion, isobaric interference can happen in PFM, but can be easily identified in the mass spectra and eliminated (minimized) with simple methods.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"224 1","pages":"S0030"},"PeriodicalIF":0.0,"publicationDate":"2014-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79070666","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effective Sample Preparations in Imaging Mass Spectrometry. 成像质谱法中的有效样品制备。

Mass spectrometry Pub Date : 2014-04-01 DOI: 10.5702/massspectrometry.S0029

S. Shimma, Y. Sugiura

引用次数: 22

Increasing the Performance of Portable Ion Mobility Analyzers: Development of the Periodic Focusing Differential Mobility Analyzer (PFDMA). 提高便携式离子迁移率分析仪的性能:周期聚焦差分迁移率分析仪(PFDMA)的研制。

Mass spectrometry Pub Date : 2014-04-01 DOI: 10.5702/massspectrometry.S0032

K. Gillig, Chung-Hsuan Chen

{"title":"Increasing the Performance of Portable Ion Mobility Analyzers: Development of the Periodic Focusing Differential Mobility Analyzer (PFDMA).","authors":"K. Gillig, Chung-Hsuan Chen","doi":"10.5702/massspectrometry.S0032","DOIUrl":"https://doi.org/10.5702/massspectrometry.S0032","url":null,"abstract":"Ion mobility spectrometry (IMS) as a stand-alone technique has become increasingly important for applications in security, defense, and environmental monitoring, and also in biological applications such as molecular structure and -omic analysis when combined with mass spectrometry. Yet, the majority of these devices are drift cell based and limited by low duty cycles because of ion gating. Differential Mobility Analyzers (DMAs) are attractive alternatives due to their continuous ion transmission and success in analyzing aerosol particles in real time environmental tests. But, the resolution of a DMA is low due to difficulties in achieving laminar gas flow, low sample gas flow to sheath gas flow ratio, and high velocity sheath gas using small pumps, if portability is a concern. To overcome these challenges, we will introduce a new ion mobility spectrometer that increases the amount of work done on the ions during separation by introducing an electric field opposing the gas flow direction while simultaneously preserving laminar gas flow. The development of the Periodic Focusing Differential Mobility Analyzer (PFDMA) can lead to a portable device that exhibits both high resolution and sensitivity, to meet the needs of today's expanding applications.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"7 1","pages":"S0032"},"PeriodicalIF":0.0,"publicationDate":"2014-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83901503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6

Super-Atmospheric Pressure Ion Sources: Application and Coupling to API Mass Spectrometer. 超大气压离子源:在API质谱仪上的应用与耦合。

Mass spectrometry Pub Date : 2014-04-01 DOI: 10.5702/massspectrometry.S0024

L. Chen, Md Matiur Rahman, K. Hiraoka

{"title":"Super-Atmospheric Pressure Ion Sources: Application and Coupling to API Mass Spectrometer.","authors":"L. Chen, Md Matiur Rahman, K. Hiraoka","doi":"10.5702/massspectrometry.S0024","DOIUrl":"https://doi.org/10.5702/massspectrometry.S0024","url":null,"abstract":"Pressurizing the ionization source to gas pressure greater than atmospheric pressure is a new tactic aimed at further improving the performance of atmospheric pressure ionization (API) sources. In principle, all API sources, such as ESI, APCI and AP-MALDI, can be operated at pressure higher than 1 atm if suitable vacuum interface is available. The gas pressure in the ion source can have different role for different ionization. For example, in the case of ESI, stable electrospray could be sustained for high surface tension liquid (e.g., pure water) under super-atmospheric pressure, owing to the absence of electric discharge. Even for nanoESI, which is known to work well with aqueous solution, its stability and sensitivity were found to be enhanced, particularly in the negative mode when the ion source was pressurized. For the gas phase ionization like APCI, measurement of gaseous compound also showed an increase in ion intensity with the ion source pressure until an optimum pressure at around 4-5 atm. The enhancement was due to the increased collision frequency among reactant ion and analyte that promoted the ion/molecule reaction and a higher intake rate of gas to the mass spectrometer. Because the design of vacuum interface for API instrument is based on the upstream pressure of 1 atm, some coupling aspects need to be considered when connecting the high pressure ion source to the mass spectrometer. Several coupling strategies are discussed in this paper.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"16 1","pages":"S0024"},"PeriodicalIF":0.0,"publicationDate":"2014-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73784713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4