Annali di chimica最新文献_第5页

A QSPR Study on the GC Retention Times of a Series of Fatty, Dicarboxylic and Amino Acids by MLR and ANN MLR和ANN对一系列脂肪酸、二羧酸和氨基酸GC保留时间的QSPR研究

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790077

Ahmad Rouhollahi, Hooshang Shafieyan, Jahan Bakhsh Ghasemi

{"title":"A QSPR Study on the GC Retention Times of a Series of Fatty, Dicarboxylic and Amino Acids by MLR and ANN","authors":"Ahmad Rouhollahi, Hooshang Shafieyan, Jahan Bakhsh Ghasemi","doi":"10.1002/adic.200790077","DOIUrl":"10.1002/adic.200790077","url":null,"abstract":"Quantitative structure–property relationship (QSPR) analysis has been carried out to a series of fatty, amino and dicarboxylic acids to model their GC retention times. A genetic partial least square method (GAPLS) was applied as a variable selection tool. Modeling of retention times of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR) and artificial neural network (ANN). The neural network employed here is a connected back-propagation system with a 3-4-1 architecture. Three topological indices for these compounds, namely, mean information index on atomic composition (AAC), average connectivity index chi-0 (X0A) and total information index of atomic composition (IAC) taken as inputs for the regression models. The results indicate that the GA is a very effective variable selection approach for QSPR analysis. The comparison of the two regression methods used showed that ANN has better prediction ability than MLR. The statistical figure of merits of the two models showed the successful modeling of the retention times with molecular descriptors.","PeriodicalId":8193,"journal":{"name":"Annali di chimica","volume":"97 9","pages":"925-933"},"PeriodicalIF":0.0,"publicationDate":"2007-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/adic.200790077","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"27076856","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: 7

Identification of a Bioactive Impurity in a Commercial Sample of 6-Methyl-2-p-Tolylaminobenzo[d][1,3]Oxazin-4-One (URB754) 6-甲基-2-对tolylaminobobzo [d][1,3]Oxazin-4-One (URB754)商业样品中一种生物活性杂质的鉴定

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790073

Giorgio Tarzia, Francesca Antonietti, Andrea Duranti, Andrea Tontini, Marco Mor, Silvia Rivara, Pietro Traldi, Giuseppe Astarita, Alvin King, Jason R. Clapper, Daniele Piomelli

引用次数: 23

Orthophosphate Binding to Zinc(II) Complexes of 1,3-Bis[Bis(Pyridin-2-Ylmethyl)Amino] Propan-2-Ol 与锌(II) 1,3-二[二(吡啶-2-甲基)氨基]丙烷-2-醇配合物的结合

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790084

Liberato Ciavatta, Francesco Salvatore

引用次数: 0

Highly Selective and Sensitized Spectrophotometric Determination of Iron (III) Following Potentiometric Study 高选择性和敏化分光光度法测定铁(III)电位法研究

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790067

Ardeshir Shokrollahi, Mehrorang Ghaedi, Hamid Reza Rajabi

{"title":"Highly Selective and Sensitized Spectrophotometric Determination of Iron (III) Following Potentiometric Study","authors":"Ardeshir Shokrollahi, Mehrorang Ghaedi, Hamid Reza Rajabi","doi":"10.1002/adic.200790067","DOIUrl":"10.1002/adic.200790067","url":null,"abstract":"A simple, selective and sensitized spectrophotometric method for determination of trace amounts of Fe3+ ion in tap and waste water solutions has been described. The spectrophotometric determination of Fe3+ ion using Ferron in the presence of N,N-Dodecytrimethylammonium bromide (DTAB) has been carried out. The Beer's law is obeyed over the concentration range of 0.05-2.6 μg mL-1 of Fe3+ ion with the relative standard deviation (RSD %) <0.2 % and the molar absorptivity of complexes in pH 3.5 is 3.8×103 L mol-1 cm-1.Potentiometric pH titration has been used for prediction of protonation constants of ferron, and evaluating its stoichiometry and respective stability constant with Fe3+ ion. As it is obvious the most likely species of ferron alone and its complexes are LH (log=7.64), LH2 (logK=10.52), LH3 (logK=11.74) and ML2 (logβ= 23.68), ML3 (logβ= 23.68), ML3H (logβ= 23.68), ML3H2 (logβ= 23.68) and ML(OH)2 (logβ=23.68) respectively.","PeriodicalId":8193,"journal":{"name":"Annali di chimica","volume":"97 9","pages":"823-836"},"PeriodicalIF":0.0,"publicationDate":"2007-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/adic.200790067","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"27076329","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: 28

Mercury(II) Ion-Selective Electrodes Based on Heterocyclic Systems 基于杂环体系的汞离子选择电极

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790080

Rakesh Kumar Mahajan, Pallavi Sood, Mohinder Pal Mahajan, Alka Marwaha

引用次数: 13

Notices to Authors: Annali di Chimica 9/2007 作者须知:化学年鉴9/2007

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790083

引用次数: 0

ICP-MS Determination of Trace Elements in Aerosols Using a Dynamic Reaction Cell: First Results in PM10 Comparing Road and Aerial Traffic in Nice Area (France) 动态反应池ICP-MS测定气溶胶中微量元素:法国尼斯地区公路和空中交通PM10的首次测定结果

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790072

Jean-François Fabretti, Nathalie Sauret, Jean-François Gal, Pierre-Charles Maria, Urs Schärer

{"title":"ICP-MS Determination of Trace Elements in Aerosols Using a Dynamic Reaction Cell: First Results in PM10 Comparing Road and Aerial Traffic in Nice Area (France)","authors":"Jean-François Fabretti, Nathalie Sauret, Jean-François Gal, Pierre-Charles Maria, Urs Schärer","doi":"10.1002/adic.200790072","DOIUrl":"10.1002/adic.200790072","url":null,"abstract":"An analytical methodology was developed for the determination of 21 trace elements in suspended particulate matter (PM) using a microwave digestion procedure associated with an inductively coupled plasma mass spectrometry (ICP-MS). The dynamic reaction cell (DRC) of the instrument was carefully optimized to eliminate polyatomic species causing spectral interferences for three specified elements (Cr, Fe, Mn). With this method, the detection limits based on the analysis of seven quartz fibre filters (QFF) considering a one-week sample (250 m3) varied between 0.2 and 650 pg m-3 for trace elements and between 2.1 and 5.6 ng m-3 for major elements (Fe, Ti, Zn). The recovery of the analytes was tested with NIST SRM 1648 urban dust within 10 % of the certified values only for 3-4 mg of material. The first results were discussed for a field campaign which was carried out simultaneously in the heaviest traffic road tunnel of the centre of Nice and near the landing-taking-off runways in the international airport of Nice Côte d'Azur. The behaviour of some combustion tracers was especially studied.","PeriodicalId":8193,"journal":{"name":"Annali di chimica","volume":"97 9","pages":"875-885"},"PeriodicalIF":0.0,"publicationDate":"2007-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/adic.200790072","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"27076336","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: 2

Contents: Annali di Chimica 9/2007

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790082

引用次数: 0

Identification of Organic Compounds in Fictile Unguentaria from Two Sicilian Necropolis of Greek Age (5th Century, b.C.) by GC-MS Analysis 用气相色谱-质谱分析鉴定西西里两个希腊时代墓葬遗址中菊科植物的有机化合物

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790070

Pasquale Agozzino, Giuseppe Avellone, Ines D. Donato, Felice Filizzola

引用次数: 3

Synthesis and Acid Digestion of Biomorphic Ceramics: Determination of Alkaline and Alkaline Earth Ions 生物形态陶瓷的合成和酸消化:碱性和碱土离子的测定

Annali di chimica Pub Date : 2007-07-16 DOI: 10.1002/adic.200790079

Catalina Bosch Ojeda, Fuensanta Sánchez Rojas, José Manuel Cano Pavón

{"title":"Synthesis and Acid Digestion of Biomorphic Ceramics: Determination of Alkaline and Alkaline Earth Ions","authors":"Catalina Bosch Ojeda, Fuensanta Sánchez Rojas, José Manuel Cano Pavón","doi":"10.1002/adic.200790079","DOIUrl":"10.1002/adic.200790079","url":null,"abstract":"Ceramic and glass are some of the more recent engineering materials and those that are most resistant to environmental conditions. They belong to advanced materials in that they are being developed for the aerospace and electronics industries. In the last decade, a new class of ceramic materials has been the focus of particular attention. The materials were produced with natural, renewable resources (wood or wood-based products). In this work, we have synthesised a new biomorphic ceramic material from oak wood and Si infiltration. After the material characterization, we have optimized the dissolution of the sample by acid attack in an oven under microwave irradiation. Experimental designs were used as a multivariate strategy for the evaluation of the effects of varying several variables at the same time. The optimization was performed in two steps using factorial design for preliminary evaluation and a Draper-Lin design for determination of the critical experimental conditions. Five variables (time, power, volume of HNO3, volume H2SO4 and volume of HF) were considered as factors and as a response the concentration of different metal ions in the optimization process. Interactions between analytical factors and their optimal levels were investigated using a Draper-Lin design.","PeriodicalId":8193,"journal":{"name":"Annali di chimica","volume":"97 9","pages":"947-958"},"PeriodicalIF":0.0,"publicationDate":"2007-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/adic.200790079","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"27076858","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