{"title":"A computer program for the analysis of interaction between ATP and divalent cations.","authors":"Ken-Ichi Nakamura, Y. Sugawara, T. Furukohri","doi":"10.2477/JCHEMSOFT.3.25","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.3.25","url":null,"abstract":"生体内エネルギー反応において重要な役割を果たすATPは, Mg2+はじめ, 多くの2価金属イオンと結合することにより, 加水分解反応を介した多様な生命現象を担っている。ATP加水分解エネルギーおよびATP・金属イオンの錯体構成比が, 任意のpHでどう変化するか, それらの数値計算, および加水分解自由エネルギーマップ表示を行う研究・教育用プログラムを紹介する。","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"2 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1996-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123415307","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}
T. Shishibori, T. Naya, Yukiko Ido, Ryouji Kobayashi
{"title":"Development of an Electronic Picture Book of Molecules. IV","authors":"T. Shishibori, T. Naya, Yukiko Ido, Ryouji Kobayashi","doi":"10.2477/JCHEMSOFT.2.206","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.206","url":null,"abstract":"","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"119 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1995-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121355117","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}
Takeshi Uno, Jin-Bei Zhang, Tarou Sawano, K. Yamana, H. Nakano
A molecular graphic program 'Modrast-E' which we developed on an NEC personal computer was converted to the Sun workstation. The software has the same function as the personal computer version, but a new function to display partially clipped space-filling mode was added. This is effective to see the inside of molecules, such as in inclusion compounds.
{"title":"Development of a Molecular Graphics Program on Sun Workstation","authors":"Takeshi Uno, Jin-Bei Zhang, Tarou Sawano, K. Yamana, H. Nakano","doi":"10.2477/JCHEMSOFT.2.212","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.212","url":null,"abstract":"A molecular graphic program 'Modrast-E' which we developed on an NEC personal computer was converted to the Sun workstation. The software has the same function as the personal computer version, but a new function to display partially clipped space-filling mode was added. This is effective to see the inside of molecules, such as in inclusion compounds.","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"146 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1995-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114506115","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}
I. Iwamoto, Hisao Morita, A. Kosaka, H. Tanihara, Kazuyoshi Mita, Soichi Otsuka, K. Sakamoto
{"title":"The Effect of Temperature on Promotion of the Oxidation of Nitric Oxide and Propene by the Thermal Decomposition of Peroxyacetyl Nitrate (PAN) under Dark Conditions","authors":"I. Iwamoto, Hisao Morita, A. Kosaka, H. Tanihara, Kazuyoshi Mita, Soichi Otsuka, K. Sakamoto","doi":"10.2477/JCHEMSOFT.2.186","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.186","url":null,"abstract":"","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"68 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1995-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116136967","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}
Marihuana was discriminated using cluster analysis programing in Basic. The peak areas of three compounds in marihuana separated using gas chromatography (GC) and the areas of eight mass fragment ions obtained using gas chromatograph-mass spectrometry (GC-MS) were used for the discrimination. These areas were correctedusing an internal standard and normalized according to a definite rule. This normalization method gave smaller experimental errors than those found by using only an internal standard. The normalization values were used for cluster analysis. As a result, the discrimination of marihuana was performed using the minimum Euclidean distance and the result was shown with the dendrogram obtained from the cluster analysis.
{"title":"Discrimination of Marihuana Using Cluster Analysis","authors":"S. Okuyama, T. Mitsui","doi":"10.2477/JCHEMSOFT.2.220","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.220","url":null,"abstract":"Marihuana was discriminated using cluster analysis programing in Basic. The peak areas of three compounds in marihuana separated using gas chromatography (GC) and the areas of eight mass fragment ions obtained using gas chromatograph-mass spectrometry (GC-MS) were used for the discrimination. These areas were correctedusing an internal standard and normalized according to a definite rule. This normalization method gave smaller experimental errors than those found by using only an internal standard. The normalization values were used for cluster analysis. As a result, the discrimination of marihuana was performed using the minimum Euclidean distance and the result was shown with the dendrogram obtained from the cluster analysis.","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1995-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130262643","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}
An 1H-NMR database of sugars is made on a Macintosh computer by using a database software, File Maker pro developed by Claris Co. This database aims to assist individual carbohydrate chemists to file the necessary NMR data with references and to make most use of them for spectral identification of sugars of unknown structure. To achieve the above aims, several ideas are introduced : output data on screen or printer showing several layouts such as data-card in which NMR data are combined with chemical structure, sequential data-cards of three/six records on a single screen/page, data-table with the result of statistical calculations, etc. NMR data searched or sorted can be easily exported to other application softwares, for instance, to HNMR.BAS which has been developed by the author and runs on MS-DOS system to display NMR line-spectra of carbohydrates.
{"title":"1H-NMR Database of Sugars for a Carbohydrate Chemist","authors":"T. Yoshino","doi":"10.2477/JCHEMSOFT.2.196","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.196","url":null,"abstract":"An 1H-NMR database of sugars is made on a Macintosh computer by using a database software, File Maker pro developed by Claris Co. This database aims to assist individual carbohydrate chemists to file the necessary NMR data with references and to make most use of them for spectral identification of sugars of unknown structure. To achieve the above aims, several ideas are introduced : output data on screen or printer showing several layouts such as data-card in which NMR data are combined with chemical structure, sequential data-cards of three/six records on a single screen/page, data-table with the result of statistical calculations, etc. NMR data searched or sorted can be easily exported to other application softwares, for instance, to HNMR.BAS which has been developed by the author and runs on MS-DOS system to display NMR line-spectra of carbohydrates.","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"35 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126651724","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, Yoshihiro Aoyama, H. Sakagami, Yasuaki Sasamura
{"title":"Development of Multimedia Teaching Materials in Chemistry Education and the Educational Effect of Video Movie with QuickTime","authors":"Tadayosi Yoshimura, Yoshihiro Aoyama, H. Sakagami, Yasuaki Sasamura","doi":"10.2477/JCHEMSOFT.2.141","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.141","url":null,"abstract":"","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"7 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":"130239977","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":"A High Dimensional Optimization Approach Based on Simplex Method and Its Evaluation by Separation of Overlapped Peaks","authors":"Y. Miyamae, Chongliang Zhang, Y. Narusawa","doi":"10.2477/JCHEMSOFT.2.159","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.159","url":null,"abstract":"波形分離のような高次元の最適化用に改良を加えたSimplex法を用いて、ガウス分布型曲線を重ね合わせた波形の分離を行い、その精度と最適化スピードについて、広く使われているModified Simplex Methodによる結果と比較した。その結果、本方法は従来法に比べ、精度とスピードの両方の面で優れていることがわかった。","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"4 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":"125700270","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":"Porting UNICSIII, the computation system for X-ray crystal structure analysis, to the personal computer and the engineering workstation","authors":"M. Sakuta, Akira Miyahara","doi":"10.2477/JCHEMSOFT.2.167","DOIUrl":"https://doi.org/10.2477/JCHEMSOFT.2.167","url":null,"abstract":"従来大型コンピュータの上で多くの化学研究者たちによって利用されてきたX線結晶構造解析システムUNICSIIIをパーソナルコンピュータ・ワークステーションへ移植した。パーソナルコンピュータとしては32ビットMS-DOSマシン、ワークステーションとしてはUNIXマシンを対象とした。MS-DOSマシンでは15年前のFACOMの大型機に若干優る程度の実行速度を得られ、UNIXマシンにおいてはその数倍の速度と大型機におけるJCLに類似した環境を実現できた。結晶構造の画面への表示あるいは印刷の機能を持つプログラムを移植したことにより、手軽に結晶構造を表示・印刷させることができ、さらには図を文章中に容易に張り込むことができるようになった。","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":"124786396","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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