FiehnLib: mass spectral and retention index libraries for metabolomics based on quadrupole and time-of-flight gas chromatography/mass spectrometry.
FiehnLib: mass spectral and retention index libraries for metabolomics based on quadrupole and time-of-flight gas chromatography/mass spectrometry.
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DOI：
10.1021/ac9019522
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发表时间：
2009-12-15
影响因子：
7.4
通讯作者：
Fiehn, Oliver
中科院分区：
文献类型：
--
作者：
Kind, Tobias;Wohlgemuth, Gert;Lee, Do Yup;Lu, Yun;Palazoglu, Mine;Shahbaz, Sevini;Fiehn, Oliver
在代谢组学中，化合物鉴定至少需要两个独立的参数。我们已经为超过1,000种低于550 Da的初级代谢物编制了2，212个四极杆和飞行时间GC/MS的电子轰击质谱和保留指数，涵盖脂质，氨基酸，脂肪酸，胺，醇，糖，氨基糖，糖醇，糖酸，有机磷酸盐，羟基酸，芳香族化合物，嘌呤和甾醇的甲氧基化和三甲基甲硅烷基化质谱图。化合物选自不同的代谢途径数据库。发现文库的结构多样性与BioMeta/KEGG途径数据库中使用化学指纹和使用Instant-JChem计算的代谢物高度重叠。总的来说，FiehnLib库包含的化合物比公共戈尔姆代谢物数据库多68%，光谱多样性高出两倍。FiehnLib库中存在一系列独特的化合物，这些化合物不包含在商业NIST 05质谱数据库的4，345个三甲基甲硅烷基化光谱中。该库可与GC/MS软件结合使用，但也支持公共BinBase代谢组学数据库中的化合物鉴定，该数据库目前包含从19，032个样品中生成的5，598个独特质谱，涵盖47个物种（植物，动物和微生物）的279项研究。
At least two independent parameters are necessary for compound identification in metabolomics. We have compiled 2,212 electron impact mass spectra and retention indices for quadrupole and time-of-flight GC/MS for over 1,000 primary metabolites below 550 Da, covering lipids, amino acids, fatty acids, amines, alcohols, sugars, amino-sugars, sugar alcohols, sugar acids, organic phosphates, hydroxyl acids, aromatics, purines and sterols as methoximated and trimethylsilylated mass spectra under electron impact ionization. Compounds were selected from different metabolic pathway databases. The structural diversity of the libraries was found to be highly overlapping with metabolites represented in the BioMeta/KEGG pathway database using chemical fingerprints and calculations using Instant-JChem. In total, the FiehnLib libraries comprised 68% more compounds and twice as many spectra with higher spectral diversity than the public Golm Metabolite Database. A range of unique compounds are present in the FiehnLib libraries that are not comprised in the 4,345 trimethylsilylated spectra of the commercial NIST05 mass spectral database. The libraries can be used in conjunction with GC/MS software but also support compound identification in the public BinBase metabolomic database that currently comprises 5,598 unique mass spectra generated from 19,032 samples covering 279 studies of 47 species (plants, animals and microorganisms).
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影响因子：
2.9
作者：
BENTLEY, R;BOTLOCK, N
通讯作者：
BOTLOCK, N
DOI：
10.1021/ci970437z
发表时间：
1998-05-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Flower, DR
通讯作者：
Flower, DR
影响因子：
1.7
作者：
Babushok, VI;Linstrom, PJ
通讯作者：
Linstrom, PJ
影响因子：
14.9
作者：
Goto, S;Okuno, Y;Kanehisa, M
通讯作者：
Kanehisa, M
影响因子：
16.6
作者：
Ianni, James C.;Annamalai, Venkatachalam;Kozlowski, Marisa C.
通讯作者：
Kozlowski, Marisa C.