• 한국안전학회지
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• 제36권1호
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• pp.1-8
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• 2021

To simulate a process model in the field of chemical engineering, it is very important to identify the physical properties of novel materials as well as existing materials. However, it is difficult to measure the physical properties throughout a set of experiments due to the potential risk and cost. To address this, this study aims to develop a property prediction model based on the group contribution method for aromatic chemical compounds including benzene rings. The benzene rings of aromatic materials have a significant impact on their physical properties. To establish the prediction model, 42 important functional groups that determine the physical properties are considered, and the total numbers of functional groups on 147 aromatic chemical compounds are counted to prepare a dataset. Support vector regression is employed to prepare a prediction model to handle sparse and high-dimensional data. To verify the efficacy of this study, the results of this study are compared with those of previous studies. Despite the different datasets in the previous studies, the comparison indicated the enhanced performance in this study. Moreover, there are few reports on predicting the physical properties of aromatic compounds. This study can provide an effective method to estimate the physical properties of unknown chemical compounds and contribute toward reducing the experimental efforts for measuring physical properties.

• 한국잡초학회지
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• 제17권4호
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• pp.375-381
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• 1997

볏단이 있던 곳이나 콤바인 수확한 볏짚이 피복된 곳은 잡초 발생인 생육이 감소하는 현상이 관찰되고 있다. 이는 볏짚에 함유한 allelopathic 물질에 의한 것으로 추정되어 볏짚을 80% 메칠알콜로 추출후 둑새풀로 생물검정, 10종의 표준 유기산이 둑새풀의 생육과 발아에 미치는 영향, 볏짚추출물을 silicagel column 으로 분획후 HPLC, GC/MS로 분석한 결과는 아래와 같았다. 1. HPLC분석에 의하여 볏짚에는 fumaric acid와 4종류의 미확인 유기산이 확인되었다. 2. fumaric acid를 포함한 7종의 유기산은 $10^{-2}$의 농도에서 둑새풀의 생육을 상당히 억제하였고 특히 발아를 100-90% 억제시켰다. 3. 볏짚에 함유한 물질중 억제효과가 가장 큰 것은 GC/MS분석에 의하여 II-4-4Rf 0.5에 함유한 물질로 분자량 253인 치환된 유기산인 신물질로 Octadecanoic acid, 2-oxo-, methyl ester에서 methyl ester가 유리된 물질로 추정되었다.

• Journal of Nutrition and Health
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• 제4권1호
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• pp.63-67
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• 1971

(1) 쌀에 있어서 보다 녹두(綠豆)에 있어서 전질소량(全窒素量), 가용성질소양(可溶性窒素量), 단백태질소양(蛋白態窒素量) 및 Alcohal 가용성(可溶性) 질소양(窒素量)이 더욱 많았다. (2) 쌀혼합녹두(混合綠豆)를 지진 경우가 지지기 전(前)보다 전질소양(全窒素量)과 단백태질소양(蛋白態窒素量)이 더 많았고 가용성질소(可溶性窒素), Alcohol 가용성(可溶性) 질소(窒素)에서는 별 차이(差異)가 없었으나 Alcohol 가용성질소(可溶性窒素)에서는 약간의 감소(減少)를 보였다. (3) 녹두(綠豆)를 지짐으로 해서 Valine, ${\gamma}-aminobutyrate$, Glutamine, Arginine, Methionine, Unknown 1,2 가 소실(消失)되었고 Proline, Lysine, Homoserine, Tyrosine은 검출(檢出)되었다. (4) 쌀혼합녹두(混合綠豆)리 지진 경우 지짐으로 해서${\gamma}-aminobutyrate$, Lysine, Histidine, Tyrosine, Cysteine 이 소실(消失)되었고 Phenylalanine, Leucine, ${\beta}-alanine$이 검출(檢出)되었다.

• 한국대기환경학회지
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• 제18권2호
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• pp.113-126
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• 2002

This study was carried out to evaluate the temporal (daily, weekly, and seasonal) variations of volatile organic compounds (VOCs) concentrations at a road-side site in a heavy-traffic central area of Metropolitan Taegu. Ambient air sampling was undertaken continuously for 14 consecutive days in each of four seasons from the spring of 1999 to the winter of 2000. The VOC samples were collected using adsorbent tubes, and were determined by thermal desorption coupled with GC/MS analysis. A total of 10 aromatic VOCs of environmental concern were determined, including benzene, toluene, ethylbenzene, m＋p-xylenes, styrene, o-xylene, 1,3,5-trimethylbenzene, 1,2,4-trimethylbenzene, and naphthalene. Among 10 target VOCs, the most abundant compounds appeared to be toluene (1.5 ∼ 102 ppb) and xylenes (0.1 ∼ 114 ppb), while benzene levels were in the range of 0.3 ∼6 ppb. It was found that the general trends of VOC levels were significantly dependent on traffic conditions at the sampling site since VOC concentrations were at their maximum during rush hours (AM 7∼9 and PM 7 ∼9). However, some VOCs such as toluene, xylenes, and ethylbenzene were likely to be affected by a number of unknown sources other than vehicle exhaust, being attributed to the use of paints, and/or the evaporation of solvents used nearby the sampling site. In some instances, extremely high concentrations were found for these compounds, which can not be explained solely by the impact of vehicle exhaust. The results of this study may be useful for estimating the relative importance of different emission sources in large urban areas. Finally, it was suggested that the median value might be more desirable than the arithmetic mean as a representative value for the VOC data group, since the cumulative probability distribution (n=658) does not follow the normal distribution pattern.

• 분석과학
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• 제21권2호
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• pp.65-83
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• 2008

식품에 첨가할 수 없는 의약품이나 화학합성물질이 함유된 부정유해식품이 증가하고 있는 실정이다. 특히 발기부전치료제 성분인 실데나필, 바데나필 및 타다라필의 화학구조를 변형한 미지의 물질이 검출되고 있다. 또한 기존 식품의 기준규격 검사에 따른 단속을 피하기 위하여 성기능강화 등 치료효능을 지닌 의약품 성분의 화학구조를 변형한 불법으로 합성한 부정유해물질은 안전성이 전혀 입증되지 않았으므로 그 위해성이 우려되고 있다. 따라서 식품의 안전성을 확보하기 위하여 발기부전치료제의 화학구조를 변형한 호모실데나필, 홍데나필, 슈도바데나필, 아미노타다라필, 하이드록시호모실데나필, 하이드록시홍데나필, 디메틸실데나필, 잔소안트라필, 하이드록시바데나필, 노르네오실데나필, 데메틸홍데나필, 피페리디노홍데나필, 카보데나필, 치오실데나필, 디메틸치오실데나필, 아세틸바데나필의 총 16개의 발기부전치료 성분의 유사물질 관련 자료와 식품 중 부정유해물질의 규명 및 분석 현황을 정리하였다.

• 분석과학
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• 제28권4호
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• pp.278-287
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• 2015

Phosphodiesterase type 5 inhibitors (PDE-5 inhibitors) are used in the treatment of erectile dysfunction. In recent years, a number of reports have been conducted on dietary supplements contaminated with PDE-5 analogues. In this study, 58 analogues of PDE-5 inhibitors were sorted into five groups: tadalafil, sildenafil, hongdenafil, vardenafil, and other analogues. These analogues were then evaluated using a liquid chromatography-quadrupole-time of flight mass spectrometry (LC-QTOF-MS) electrospray ionization mass method. Each compound has a unique fragmentation ion, which can be easily analyzed qualitatively. The fragmentation pathways of the analogues were elucidated based on the QTOF-MS and MS/MS data. Common ions were confirmed for each group by analyzing the structural characteristics and fragmentation pathways. Specifically, common ions were observed at m/z 169.08 and 135.04 (tadalafil analogues), m/z 311.15 and 283.12 (sildenafil analogues and hongdenafil analogues), and m/z 312.16 and 151.09 (vardenafil analogues). The advantage of this method is that the structure of unknown components can be determined by interpreting the product ions. Hence, the developed method can be used for the identification of unknown compounds. Fragmentation pathways may also aid in the detection and identification of PDE-5 inhibitor analogues.

• 한국물환경학회지
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• 제31권1호
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• pp.29-34
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• 2015

The aim of this study is to understand the limitation of organic pollutant indexes ($BOD_5$, $COD_{Mn}$, $COD_{Cr}$) and estimate to set the TOC standard by comparing oxidation rates of $BOD_5$, $COD_{Mn}$, $COD_{Cr}$ and TOC based on the 487 organic compounds and 11 effluents from industrial wastewater containing various and unknown organic compounds. The range of ratio of theoretical oxygen demand (ThOD) to theoretical organic carbon (TOCt) was 0.00~5.33 and average ratio of classes of organic compounds was 2.68~3.70. According to classes of organic compounds, the average ratio of $O_2/C$ was 1.2 (range : 1.02~1.39). The order of oxidation rate for 15 organic compounds was TOC (90.7%) > $COD_{Cr}$ (88.8%) > $BOD_5$ (54.4%) > $COD_{Mn}$ (30.8%) indicating the lower oxidation rate of $BOD_5$ and COD compared with TOC. The ranking for average oxidation rate was $COD_{Cr}$ > $COD_{Mn}$ > $BOD_5$ indicating that $BOD_5$, $COD_{Mn}$ could be underestimated comparing with ThOD of organic compounds in case of industrial wastewater containing high concentration of refractory organic compounds. Most of the relationships between organic pollutant indexes and TOC were higher than 0.9. The ratio of TOC to organic compound indexes decreased in the order : $COD_{Cr}$ (3.4) > $COD_{Mn}$ > (1.9) > $BOD_5$ (0.7).

• 한국산림과학회지
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• 제100권3호
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• pp.367-373
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• 2011

낙엽송(Larix kaempferi)의 종자에 대한 수요는 증가하고 있으나 채종원에서의 종자생산량은 저조한 실정이다. 종자생산량을 증가시키기 위하여 42년생의 낙엽송 채종목에 환상박피처리를 한 결과 처리목에서 착과량과 착과목 비율이 무처리목에 비해 매우 높게 나타나 환상박피의 처리효과가 명확하였다. 환상박피처리에 의한 낙엽송 채종목의 대사물질 변화를 무처리간 비교분석하기위하여 GC/MS를 이용하여 주관부위의 흉고높이에서 체관부를 포함한 형성층조직 내의 대사물질을 분석하였다. 환상박피 처리목에서 14종의 극성 및 비극성 물질의 함량이 무처리목에 비해 유의적으로 차이가 있는 것으로 나타났다. 환상박피 처리에 의해 인산, sucrose, pimaric acid와 미지 물질 2종의 함량이 무처리목에 비해 상대적으로 증가하였고, malic acid, inositol, 2종의 2당류, 11-trans-Octadecenoic acid 및 4종의 미지 물질 함량은 상대적으로 감소한 것으로 나타났다. 또한 환상박피 처리 목은 무처리목에 비해 유의적으로 높은 전질소 함량을 나타냈다. 이러한 연구결과는 환상박피 처리에 의한 대사물질의 변화에 대한 정보를 제공하고 나아가 낙엽송 종자 생산 증진을 위한 연구에 이용될 수 있을 것이다.

• 분석과학
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• 제9권1호
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• pp.1-12
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• 1996

열에 불안정하면서 -OH기를 함유하는 미지의 화합물은 LC/TSP/MS에서 [${MNH_4}^+$] 이온, [$MH^+$] 이온, 그리고 [$MH^+-OH$] 이온의 생성이 가능하며, 이들 이온의 m/z값의 차이가 17로서 같기 때문에 이들의 생성 정도에 따라 분자량 추정에 혼란이 일어날 수가 있었다. 따라서 다른 보완 가능한 실험결과가 요구되며 $CF_3COOD+NH_4OH$ 이온화 용액을 사용하여 그 유용성을 검토하였다. 또한 LC/TSP/MS에서 생성되는 토막이온들이 필라멘트의 전자살에 의해 생성되는 것인지 아니면 다른 어떤 생성기전이 존재하는지를 검토하였다.

• Journal of Applied Biological Chemistry
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• 제44권1호
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• pp.12-15
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• 2001

The antioxidative compounds and antioxidant contents of ginger (Zingiber officinale) rhizomes were determined. Substances reextracted using ethyl acetate from crude methanol extract of fresh ginger rhizome were separated through thin layer chromatography. Ten phenolic antioxidative bands were visualized through color reactions using ferric chloride-potassium ferricyanide and 1,1-diphenyl-2-picrylbydrazyl (DPPH). The antioxidative compounds were purified through preparative TLC and high performance liquid chromatography (HPLC), among which, five antioxidants were identified as 4-, 6-, 8-. and 10-gingerols and 6-shogaol on the basis of their molecular weights determined through LC-MS. As shown in experiments using DPPH free radicals, 6-Gingerol and PT4-HP8 (unknown) were revealed to be more efficient than BHT (butylated hydroxy toluene). Contents of gingerols were determined through reverse phase HPLC. Total gingerol contents (sum of 6-,8-, and 10-gingerols) in rhizomes of different ginger varieties varied significantly. The HG55 (collected at Wanju district in Korea) and the HG52 (imported from Brazil) showed the highest gingerol contents.