Vol.4 No.1 2011

44/78

Research paper : Development and release of a spectral database for organic compounds (T. Saito et al.)−41−Synthesiology - English edition Vol.4 No.1 (2011) public goods. Many companies can also use our spectral information in their chemical analysis without constructing their own database. The cost of the chemical analysis is, in this way, reduced. This database plays the role as an intellectual foundation that supports industry. This database has also been used by both domestic and international users for educational purposes widely for understanding the use of the spectrum. 36 % of accesses from the domestic users comes from academic sites, and there are many requests for using spectral data in text books and materials for training. From these facts, this database contributes greatly to the whole society.4.3 Correspondence to comments from the usersWe have received many comments from users by e-mail. While most of the research activities are evaluated by their research publications, this database is directly evaluated by the Web users from all over the world. Comments from the users are one of the outcomes of their database evaluation. We think it is important to catch the comments with sincerity and to use them in order to ascertain the direction and further development of the database.The comments are classified into applications for permission to use the spectra in other materials, and technical questions. Many e-mails of appreciation of our work are delivered, which encourages us. Examples of the technical indications are incorrect assignments of an NMR spectrum and problems related to its acquisition condition. When a comment indicating our mistakes in spectral data is received, we re-evaluate the data closely at once. When we cannot make a judgment at this point, we may acquire the spectrum of the compound again. The data will be corrected when we come to the conclusion that the user’s comment is correct after our evaluations. When we reach a conclusion that our data is correct, the data will be kept disclosed. In the mean time, we explain our decision and reasons for the conclusion to the user. When needed, we obtain the compound for re-evaluation. However, when this is not possible, the data may be withdrawn. We accept applications for the permission to use the GIF spectral data released in the Web in other materials as much as possible. We think each comment is an indication of the high quality of the data that has been disclosed in this database. We think it is important to maintain a system that can correspond to such a comment promptly. From the analysis of the data access log, we have already indicated that we receive many accesses from educational sites. Inquiry concerning a spectrum, especially for 1H NMR, of a compound that frequently appears in a textbook is sometimes received. 1H NMR spectrum of such a compound is often acquired at 90 MHz. It is necessary to replace such a spectrum to one acquired at 400 MHz which is suited to the current state. 5 SummariesSince the beginning of its construction in 1982, this spectral database of organic compound of AIST has so far undergone three generation changes of researchers. Researchers involved in the first generation had started up and made the direction of this database. Those in the second generation released the spectral data to the public through the Web, and completed a prototype of the data management system on a personal computer. Correspondence to the small letters that could not be used on the mainframe computer were started. Problems in notations of compound names, molecular formula, and others were solved. We are the third generation researchers. Our activities started with the reorganization of our research organization from the National Institute of Materials and Chemical Research of the Agency of Industrial Science and Technology to AIST in 2001. Instrumentations for MS, NMR and IR were renewed. The staff in charge of each spectrum who used to work separately at different places worked together at one site with a staff member who had been maintaining the compound dictionary. With this environment, confirmation and discussion of spectral data and information of dictionary contents could easily be performed when a doubt in a spectral data occurred. An internal data management system, which has a capability of creating data for disclosure, was developed to maintain spectral data and chemical information. Functionalities such as the search engine have been expanded in the Web page. By releasing the data through the Web, academic users have increased, and the users are not limited to industry which had been our primary users. We need to consider development of a new policy of data collection. One of the examples is a spectrum especially the update of 1H NMR information. It is needless to say that the activity of the database does not work without a researcher who seriously works on it. In addition, continuous activity has been possible because of support from the organization to the researcher. This database has been supported by many users through the Web. Such a demand enabled us to receive support from inside the institute. The fact that the researcher and the organization have become the two wheels is one of the reasons for long term activities of this database. It is not easy to keep releasing highly reliable information to the database with limited resources. In NMR spectral activities, we have collected reliable information effectively by acquiring spectral data soon after its sample preparation to avoid the sample degradations, adopting automated spectral acquisition system, and acquiring two dimensional spectra and obtaining 1H and 13C skeleton of a molecule to increase accuracy of

※このページを正しく表示するにはFlashPlayer9以上が必要です