發(fā)布時(shí)間：2018-03-14 14:27

  本文選題：代謝組學(xué)　切入點(diǎn)：核磁共振　出處：《化學(xué)研究與應(yīng)用》2017年12期 　論文類型：期刊論文

【摘要】：NMR代謝組學(xué)檢測(cè)完成后,人們通常基于化學(xué)位移值在人類代謝組學(xué)數(shù)據(jù)庫(kù)(human metabolome database,HMDB)上進(jìn)行手動(dòng)代謝物匹配,然而該方法對(duì)代謝物的鑒定較為粗糙,準(zhǔn)確度不高。本研究試圖基于建立一種更加合理,且能夠自動(dòng)尋峰并根據(jù)數(shù)據(jù)庫(kù)匹配代謝物方法。通過分析HMDB的峰匹配方法,提出了基于Jaccard系數(shù)和匹配率(匹配的峰數(shù)目/總峰數(shù))的新方法,基于MATLAB編程實(shí)現(xiàn),然后比較HMDB中1D NMR search和本方法對(duì)于同一段隨機(jī)化學(xué)位移列表的匹配結(jié)果。分析結(jié)果顯示,對(duì)于同一隨機(jī)化學(xué)位移列表,HMDB的匹配結(jié)果中排在前20位的物質(zhì)峰數(shù)目超過16的占60%,說明其匹配方法偏向于峰數(shù)目較多的物質(zhì);HMDB用于峰匹配排序的評(píng)分與峰匹配率有明顯區(qū)別,而本方法匹配評(píng)分與匹配率較為接近;且HMDB匹配結(jié)果排在第10位的物質(zhì)與該隨機(jī)序列沒有可匹配的化學(xué)位移值。本文對(duì)于HMDB峰匹配算法存在的不足進(jìn)行了改進(jìn),并發(fā)現(xiàn)基于Jaccard分?jǐn)?shù)的匹配算法能夠提高根據(jù)代謝物數(shù)據(jù)庫(kù)進(jìn)行NMR代謝物鑒定的精度。
[Abstract]:After the NMR metabonomics test is completed, manual metabolite matching is usually performed on the human metabolome database HMDBs based on the chemical shift values. However, the identification of metabolites by this method is rather rough. This study is based on the establishment of a more reasonable and automatic peak searching method and matching metabolites according to the database. By analyzing the peak matching method of HMDB, A new method based on Jaccard coefficient and matching rate (matching peak number / total peak number) is proposed. It is realized by MATLAB programming. Then, the matching results of 1D NMR search and this method for the same random chemical shift list in HMDB are compared. For the same random chemical shift list of HMDB matching results, the number of the top 20 peaks is more than 16, which indicates that the matching method is inclined to the substances with more peaks than HMDB, and there is a significant difference between the score and the peak matching rate of the HMDB for the matching ranking of the peaks. The matching score of this method is close to the matching rate, and the material in the tenth place of HMDB matching results has no matched chemical shift value with the random sequence. In this paper, the shortcomings of the HMDB peak matching algorithm are improved. It is found that the matching algorithm based on Jaccard fraction can improve the accuracy of NMR metabolites identification based on metabolites database.
【作者單位】： 電子科技大學(xué)醫(yī)學(xué)院;四川省醫(yī)學(xué)科學(xué)院·四川省人民醫(yī)院創(chuàng)傷代謝組多學(xué)科實(shí)驗(yàn)室;四川大學(xué)華西基礎(chǔ)醫(yī)學(xué)與法醫(yī)學(xué)院組織胚胎學(xué)教研室;
【基金】：四川省科技廳科技支撐計(jì)劃項(xiàng)目(2014FZ0125、2015SZ0110)資助
【分類號(hào)】：O657.2;R313

【相似文獻(xiàn)】

相關(guān)期刊論文 前3條

1 徐建中,汪聰慧,潘谷臣,張桂松;存儲(chǔ)示波器在峰匹配中的應(yīng)用[J];質(zhì)譜學(xué)報(bào);1986年04期

2 楊英華,丁家華,宋潔槐,姜云飛,蘇立中,劉桂欣,吳霞;色譜-質(zhì)譜峰匹配技術(shù)測(cè)定一些酒類樣品中四種揮發(fā)性N—亞硝基化合物[J];質(zhì)譜學(xué)報(bào);1992年02期

3 儲(chǔ)剛,翟秀靜,符巖,畢詩(shī)文;X射線衍射多譜峰匹配強(qiáng)度比定量相分析方法[J];分析測(cè)試學(xué)報(bào);2004年01期

，

本文編號(hào)：1611612