A new equilibrium system composed of four kinds of (Lisoleucinato) chromium (III) complexes was discovered in N, Ndimethylformamide (DMF). In order to determine rate constants in the square network reaction scheme, an analytical method for the mole fraction-time curves by the combined use of the numerical integration and the least-squares method with simplex optimization was proposed. The usefulness of this method was evaluated by simulating experimental data in various conditions, and the appropriate experimental conditions to obtain more precise results were sought.
{"title":"Application of Numerical Integration and Least-squares Method with Simplex Optimization to the Evaluation of Rate Constants in the Stereochemical Rearrangement Reaction System of (L-isoleucinato) chromium (III) Complexes","authors":"R. Nakata, M. Nagayama, T. Naitoh, H. Oki","doi":"10.2477/JCHEMSOFT.2.149","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.149","url":null,"abstract":"A new equilibrium system composed of four kinds of (Lisoleucinato) chromium (III) complexes was discovered in N, Ndimethylformamide (DMF). In order to determine rate constants in the square network reaction scheme, an analytical method for the mole fraction-time curves by the combined use of the numerical integration and the least-squares method with simplex optimization was proposed. The usefulness of this method was evaluated by simulating experimental data in various conditions, and the appropriate experimental conditions to obtain more precise results were sought.","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"63 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1995-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129193189","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}
{"title":"The Availability of Peak Mutual Information for the Instrumental Analysis","authors":"Toshiyuki Fujikura, K. Sakamoto, S. Tokita, J. Shimozawa","doi":"10.2477/JCHEMSOFT.2.125","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.125","url":null,"abstract":"スペクトルやクロマトグラムの各ピークの相互情報量を算出し、ピークの重要度を示す尺度として利用した。大気汚染物質を測定したガスクロマトグラムに相互情報量を適応したところ、大きな相互情報量を持つピークは化学的にも重要なピークであることが分かった。すなわちピーク情報量は、膨大なデータ中から注目すべき重要な部分を抽出する尺度として利用できる。さらに測定データを構成する事象毎にピーク情報量を分割することで、ピークの帰属にも利用できることが分かった。","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"11 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1995-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121793933","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}
{"title":"Development of Software SEIZAN for Evaluation of the Reaction Rate Experiment","authors":"S. Teratani, Naoki Enuma","doi":"10.2477/JCHEMSOFT.2.135","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.135","url":null,"abstract":"反応速度実験 (過酸化水素の分解) において、パーソナルコンピュータにより実験の品質を定量的に評価するためのソフトウェアSEIZANをC言語を用いて開発した。プロトタイプ (BASICで記述) と比較すると、画面表示が高速化され、データ入力も容易になった。また、誤操作の診断や実験条件及び操作の影響を解析するための機能も充実させることができた。","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"15 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1995-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124807289","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}
Tadayosi Yoshimura, H. Sakagami, Yoshihiro Fujikami, B. T. Newbold
Microcomputer-aided learning (CAL) has been put into effect in various ways in chemistry teaching. Computer support is a useful tool for schooling. Students learn in detail about the experimental contents by themselves before beginning an experiment in the desired study, and then may carry out microcomputer-aided learning.We enforce learning before the experimental training in our College, and examine the training effect on education. A teaching materials program for learning was developed by graduation study work. There are 18 themes (physical chemistry experiments).Students must understand the experimental operation necessary for beforehand training in every theme. We have been developing a beforehand learning program (CAL software) in each theme (physical chemistry experiment). A student beginning an experiment uses the program and then puts the training into effect.We have examined the CAL training effect on education for cases with or without beforehand learning and found that such learning has a marked positive impact on the experimental training of the student in the chemistry curriculum.
{"title":"Educational Effect of Microcomputer-Aided Learning on Practical Experiments in Chemistry Curriculum.","authors":"Tadayosi Yoshimura, H. Sakagami, Yoshihiro Fujikami, B. T. Newbold","doi":"10.2477/JCHEMSOFT.2.108","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.108","url":null,"abstract":"Microcomputer-aided learning (CAL) has been put into effect in various ways in chemistry teaching. Computer support is a useful tool for schooling. Students learn in detail about the experimental contents by themselves before beginning an experiment in the desired study, and then may carry out microcomputer-aided learning.We enforce learning before the experimental training in our College, and examine the training effect on education. A teaching materials program for learning was developed by graduation study work. There are 18 themes (physical chemistry experiments).Students must understand the experimental operation necessary for beforehand training in every theme. We have been developing a beforehand learning program (CAL software) in each theme (physical chemistry experiment). A student beginning an experiment uses the program and then puts the training into effect.We have examined the CAL training effect on education for cases with or without beforehand learning and found that such learning has a marked positive impact on the experimental training of the student in the chemistry curriculum.","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"35 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1994-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114692952","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}
A new quantity, stickiness, was proposed that enables us to deal quantitatively with interactions between a macromolecule (e.g., DNA) and a ligand (e.g., oligonucleotide) and gives an image of global/local effects in molecular interactions.Pseudostickiness, its manageable version based on binding constant, was calculated and applied to an analysis of lambda DNA sequence, revealing some characteristics of the lambda genome. The utility of stickiness in understanding specific interactions of biomolecules is also discussed.
{"title":"Introduction of Physicochemical Properties Termed Stickiness and Pseudostickiness to Quantification of Macromolecule-interaction and Its Application to the Analysis of Lambda Genome DNA.","authors":"K. Nishigaki, Y. Sakuma","doi":"10.2477/JCHEMSOFT.2.96","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.96","url":null,"abstract":"A new quantity, stickiness, was proposed that enables us to deal quantitatively with interactions between a macromolecule (e.g., DNA) and a ligand (e.g., oligonucleotide) and gives an image of global/local effects in molecular interactions.Pseudostickiness, its manageable version based on binding constant, was calculated and applied to an analysis of lambda DNA sequence, revealing some characteristics of the lambda genome. The utility of stickiness in understanding specific interactions of biomolecules is also discussed.","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"45 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1994-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124771952","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}
{"title":"Development of NEural network simulator for structure-activity COrrelation of molecules: Neco(2). The structure-activity relationship between 13C-NMR chemical shifts and the carcinogenicity of polycyclic aromatic hydrocarbons(PAH).","authors":"Yoshimi Isu, U. Nagashima, H. Hosoya, S. Ohshima, Y. Sakamoto, T. Aoyama","doi":"10.2477/jchemsoft.3.1","DOIUrl":"https://doi.org/10.2477/jchemsoft.3.1","url":null,"abstract":"構造活性相関解析のためのニューラルネットワークシミュレータ (Neco) を用いて多環式芳香族炭化水素 (PAH) の 13C-NMRケミカルシフトとその発癌性における特徴抽出を行ない、発癌性に関係のあるパラメータの選択を行なった。用いたニューラルネットワークの構造は入力層・中間層・出力層の3層からなる階層型ニューラルネットワークである。入力データは、11種類の多環式芳香族炭化水素の共通する構造の10個の炭素原子の 13C-NMRケミカルシフト値である。学習法に青山らの再構築学習法を用いて入力データの特徴抽出を行ない、発癌性に関係のあるパラメータの抽出を行なった結果、過去の研究を統括するような結果が得られた。","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"41 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1994-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125506697","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}
{"title":"Development of a Set of BASIC Subroutines for CAI Programming","authors":"Y. Honma","doi":"10.2477/JCHEMSOFT.2.17","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.17","url":null,"abstract":"学校教育の場で情報機器の活用促進が課せられている中, ソフトウェア不足やCAIプログラム自作時の過剰負担など多くの問題が指摘されている.パソコンのグラフィック機能を活かして, 独自のプログラムを作成するに際し, 使用頻度の高いグラフや分子モデル等を容易に表示できるサブルーチンがあれば便利であろうと考え, コメント表示用なども含めいくつかのサブルーチンプログラムを作成してまとめ, 実行用サンプルプログラムと共に公開する.マウスでグラフ用データや自由画データを作成するプログラムも添付して, 作業の能率化を図った.","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"82 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1994-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122595511","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}
Computer aided simulation of dispersion theory based on the experimental data by zone circulating flow injection analysis (ZCFIA) is described. Using a multi-step peristaltic pump, a set of damped curves were obtained under conditions of laminar flow and various revolution speeds of the pump. By analyzing these curves with computer aided simulation, a great deal of information concerning the dispersion theory were acquired. Quantitative correlations among residence time, flow rate, length and inner diameter of tube, sample volume and dispersion coefficient were obtained by evaluating constants Ks and exponents μ's for each qualitative formulation. Six conclusions suitable for the various conditions involved were obtained. It can be thought that these conclusions play an important role in the FIA theory and experiments.
{"title":"Computer Aided Simulation of Dispersion Theory Based on Experimental Data by Zone Circulating Flow-Injection Analysis","authors":"Y. Narusawa, Y. Miyamae","doi":"10.2477/JCHEMSOFT.2.1","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.1","url":null,"abstract":"Computer aided simulation of dispersion theory based on the experimental data by zone circulating flow injection analysis (ZCFIA) is described. Using a multi-step peristaltic pump, a set of damped curves were obtained under conditions of laminar flow and various revolution speeds of the pump. By analyzing these curves with computer aided simulation, a great deal of information concerning the dispersion theory were acquired. Quantitative correlations among residence time, flow rate, length and inner diameter of tube, sample volume and dispersion coefficient were obtained by evaluating constants Ks and exponents μ's for each qualitative formulation. Six conclusions suitable for the various conditions involved were obtained. It can be thought that these conclusions play an important role in the FIA theory and experiments.","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"49 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1994-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121681215","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}
{"title":"Development of Intelligent CAI for Qualitative Analysis of Metal Ions Incorporated Knowledge Database","authors":"Taro Kamioka, K. Miyokawa, S. Ozaki, Takayuki Yano","doi":"10.2477/JCHEMSOFT.2.49","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.49","url":null,"abstract":"金属イオンの各種試薬等に対する反応を、pH値の変化や共存イオンとの関係も含めて知識ベース化することで、システム自身が金属イオン混合溶液に対する分離定性手続きを発見したり、学習者の自由な実験操作を許容できるCAIシステムを試作した。このシステムは知識処理部とグラフィック制御部及び全体を管理するマネージャの3部からできている。特に知識処理部をPrologで記述することにより、反応や定性分析の手続き知識を自然な形で表現できた。","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"57 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1994-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134438421","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}
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