• Korean Chemical Engineering Research
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• 제57권6호
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• pp.781-789
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• 2019

연구실 실험, 파일럿 플랜트 및 반응기 운전 중 화학물질에 의한 안전사고가 발생하고 있다. 합성 실험을 시작하기전 사고예방을 위해 관련 정보들을 찾아볼 필요가 있으며, 공정설계 단계에서도 반응 폭주 예방을 위한 반응정보의 확보는 필수적이다. 합성반응 관련 정보는 인터넷을 포함해 다양한 source가 존재하지만, 검색에 오랜 시간이 걸리고, 합성법마다 사용되는 물질도 달라 적정경로 선택의 어려움이 있다. 연구자들의 합성경로 검색시간단축과 합성 시 존재할 수 있는 위험성 및 중간생성물질들의 확인에 도움을 주고자 본 연구는 스마트 합성경로 탐색시스템을 제안하였다. 제안한 탐색시스템은 Python 패키지인 Selenium을 사용한 Web scraping 및 Web crawling을 통해 인터넷에 존재하는 정보를 수집하여 DB를 자동으로 갱신한다. 경로 탐색 알고리즘은 depth-first search에 기반하여 목표 물질을 기준으로 탐색을 진행하고, 유해화학물질 등급, 수율 등을 구분하여, 제한된 경로 단계 수치내에 있는 모든 합성 경로를 제안한다. 또한 각자의 연구 목적에 맞게 연구원들이 가진 비공개 데이터를 형식을 맞춰 DB에 등록하여 확장할 수 있다. 시스템은 차후에 무료 사용이 가능하도록 open source로 공개할 예정이다. 개발 시스템은 연구자들이 제안된 경로를 참고하여 더 안전한 반응 방법을 찾고, 사고의 예방에도 도움을 줄 것으로 기대된다.

• Bulletin of the Korean Chemical Society
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• 제22권5호
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• pp.488-492
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• 2001

As gas chromatography/infrared spectrometry (GC/IR) becomes routinely avaliable, methods must be developed to deal with the large amount of data produced. We demonstrate computer methods that quickly search through a large data file, locating thos e spectra that display a spectral feature of interest. Based on a modified library search routine, these selective data reduction methods retrieve all or nearly all of the compounds of interest, while rejecting the vast majority of unrelated compounds. To overcome the shifting problem of IR spectra, a search method of moving the average pattern was designed. In this moving pattern search, the average pattern of a particular functional group was not held stationary, but was allowed to be moved a little bit right and left.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.855-861
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• 2012

A pioneering version of an on-line management system for high-energy molecules (MS-HEMs) was developed by the ADD and BMDRC in Korea. The current system can manage the physicochemical and explosive properties of virtual and existing HEMs. The on-line MS-HEMs consist of three main routines: management, calculation, and search. The management routine contains a user-friendly interface to store and manage molecular structures and other properties of the new HEMs. The calculation routine automatically calculates a number of compositional and topological molecular descriptors when a new HEM is stored in the MS-HEMs. Physical properties, such as the heat of formation and density, can also be calculated using group additivity methods. In addition, the calculation routine for the impact sensitivity can be used to obtain the safety nature of new HEMs. The impact sensitivity was estimated in a knowledge-based manner using in-house neural network code. The search routine enables general users to find an exact HEM and its properties by sketching a 2D chemical structure, or to retrieve HEMs and their properties by giving a range of properties. These on-line MS-HEMs are expected be powerful tool for deriving novel promising HEMs.

• Environmental Analysis Health and Toxicology
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• 제30권sup호
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• pp.1.1-1.5
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• 2015

Objectives Despite the great contribution made by chemical substances to the development of modern civilization, their indiscriminate use has caused various kinds of damage to the global environment and human beings. Accordingly, the major developed countries and international society have tried to ensure the safe use of chemicals and a reduction in the use of hazardous chemicals through the establishment of the United Nations Environment Programme and various international agreements. In this reason, we tried to introduce about Green Chemistry progress at the present in worldwide and Korea. Methods We checked and analyzed relative journals, reports using keyword as like Green Chemistry, alternative chemicals, eco-friendly etc. and major country's government homepage search. Results Green Chemistry theory, which argues for the reduction or removal of harmfulness in chemicals throughout their entire life-cycle, has been spreading, and major developed countries, such as the US and Denmark, have developed and operate programs to provide reliable chemical information to help replace hazardous chemicals. Korea has also been conducting studies as like eco-innovation project. Through this project the "Alternative Chemical Search program," has been developed, distributed, and operated since 2011 to provide reliable information to small and medium-sized businesses that have difficulties collecting information to ensure conformity to international regulations. The program provides information that includes the regulations of major countries and Korea, information on 340 alternative chemicals, 70 application cases, and 1:1 consulting. Conclusions The Alternative Chemical Search program is expected to contribute to the establishment of response systems for regulation of Korean small and medium-sized businesses, and it also will be used to provide basic data for Korean hazardous chemical regulation, together with the Act on the Registration and Evaluation, etc. of Chemical Substances and the Chemical Control act, making it possible to establish an infrastructure for Green Chemistry in Korea and to increase national competitiveness.

• Interdisciplinary Bio Central
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• 제3권2호
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• pp.7.1-7.6
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• 2011

Background: Published manuscripts are the main source of biological knowledge. Since the manual examination is almost impossible due to the huge volume of literature data (approximately 19 million abstracts in PubMed), intelligent text mining systems are of great utility for knowledge discovery. However, most of current text mining tools have limited applicability because of i) providing abstract-based search rather than sentence-based search, ii) improper use or lack of ontology terms, iii) the design to be used for specific subjects, or iv) slow response time that hampers web services and real time applications. Results: We introduce an advanced text mining system called PubMine that supports intelligent knowledge discovery based on diverse bio-ontologies. PubMine improves query accuracy and flexibility with advanced search capabilities of fuzzy search, wildcard search, proximity search, range search, and the Boolean combinations. Furthermore, PubMine allows users to extract multi-dimensional relationships between genes, diseases, and chemical compounds by using OLAP (On-Line Analytical Processing) techniques. The HUGO gene symbols and the MeSH ontology for diseases, chemical compounds, and anatomy have been included in the current version of PubMine, which is freely available at http://pubmine.kobic.re.kr. Conclusions: PubMine is a unique bio-text mining system that provides flexible searches and analysis of biological entity relationships. We believe that PubMine would serve as a key bioinformatics utility due to its rapid response to enable web services for community and to the flexibility to accommodate general ontology.

• KSII Transactions on Internet and Information Systems (TIIS)
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• 제12권5호
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• pp.2162-2176
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• 2018

Chemical reactions have an intricate relationship with the search for better-quality neighborhood solutions to optimization problems. A catalytic reaction for chemical reactions provides a clue and a framework to solve complicated optimization problems. The application of a catalytic reaction reveals new information hidden in the optimization problem and provides a non-intuitive perspective. This paper proposes a new simulated catalytic reaction method for search in optimization problems. In the experiments using this method, significantly improved results are obtained in almost all graphs tested by applying to a graph bisection problem, which is a representative problem of combinatorial optimization problems.

• 한국환경보건학회지
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• 제46권2호
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• pp.232-244
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• 2020

Objectives: The purpose of this study is to develop a management system for the safe handling of chemicals and related health management based on reporting under the Chemical Control Act (CCA). It is used to search handling information by constructing data linked to the name of companies, chemicals, products, etc. Methods: Due to the differences in submission periods for each reporting regulation of the Chemical Control Act, the data used is as follows: A statistical survey collected 26,222 companies in 2014 and 2016, Pollutant Release Transfer Registers (PRTR) collected 4,234 companies in 2015-2017, performance reports by handlers of hazardous chemical substances collected 14,658 companies in 2016-2018, and declarations for import of toxic chemicals collected 892 companies in 2016-2017. The total information on 36,080 companies is standardized based on company ID, name, business registration number, address, and more. The data were classified into information such as company, chemical, and product name and amounts handled and released, and then extracted according to criteria to establish relationships among classified information. Results: A search service was developed for handling information on chemical substances for reporting data by linking four reporting data: statistical survey, PRTR, performance report by handler of hazardous chemical substances, and declaration for import of toxic chemicals under the CCA. It was composed of five menus to search by regulation type, reporting regulation, companies and chemicals, and system management. Conclusion: It is necessary to use data linked by company, region, and chemical to respond and to prevent chemical accidents. In addition, these items can be utilized to perform handling and safety management of chemicals according to whether regulations under the CCA may be implemented.

• Genomics & Informatics
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• 제7권4호
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• pp.212-216
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• 2009

WebChemDB is an integrated chemical database retrieval system that provides access to over 8 million publicly available chemical structures, including related information on their biological activities and direct links to other public chemical resources, such as PubChem, ChEBI, and DrugBank. The data are publicly available over the web, using two-dimensional (2D) and three-dimensional (3D) structure retrieval systems with various filters and molecular descriptors. The web services API also provides researchers with functionalities to programmatically manipulate, search, and analyze the data.

• 전기학회논문지P
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• 제65권4호
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• pp.292-297
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• 2016

The first-order plus dead time(FOPDT) and second-order plus dead time(SOPDT), which describes a linear monotonic process quite well in most chemical and industrial processes and is often sufficient for PID and IMC controller tuning. This paper presents an application of heuristic harmony search(HS) optimization algorithm to the identification of linear continuous time-delay systems from step response. This recently developed HS algorithm is conceptualized using the musical process of searching for a perfect state of harmony. It uses a stochastic random search instead of a gradient search so that derivative information is unnecessary. The effectiveness of the proposed identification method has been demonstrated through a number of simulation examples.

• 대한약학회:학술대회논문집
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• 대한약학회 2001년도 Proceedings of the Pharmaceutical Society of Korea
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• pp.84-85
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• 2001