Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometry.
Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometry.
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DOI：
10.1021/ac2006137
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发表时间：
2011-08-01
影响因子：
7.4
通讯作者：
Fiehn, Oliver
中科院分区：
文献类型：
--
作者：
Kumari, Sangeeta;Stevens, Doug;Kind, Tobias;Denkert, Carsten;Fiehn, Oliver
代谢组学的主要障碍之一是未知代谢物的鉴定。我们测试了在不使用任何质谱库的情况下从GCT首要精确质量化学电离GC-TOF质谱数据重新识别29个已知代谢物峰的正确结构的约束。使用“七条黄金法则”算法在大多数分子离子加合物的前3个命中中检索到正确的元素式。从PubChem化学数据库中下载每个化学式平均514个潜在结构，并使用ChemAxon软件包进行计算机衍生。在化学处理后，使用NIST MS基团贡献算法预测每个式多达747个潜在结构的Kovats保留指数（RI），并使用Fiehnlib RI库校正三甲基甲硅烷基的贡献。当将预测的RI值范围与实验测定的峰保留值匹配时，排除了除三个不正确公式外的所有公式。对于所有剩余的异构体结构，使用MassFrontier软件预测准确的质量电子电离光谱，并根据实验光谱进行评分。对于碎片离子使用10 ppm的质量误差窗口，去除了89%的所有异构体结构，并且在前5个命中案例中报告了73%的正确结构。
One of the major obstacles in metabolomics is the identification of unknown metabolites. We tested constraints for re-identifying the correct structures of 29 known metabolite peaks from GCT premier accurate mass chemical ionization GC-TOF mass spectrometry data without any use of mass spectral libraries. Correct elemental formulas were retrieved within the top-3 hits for most molecular ion adducts using the “Seven Golden Rules” algorithm. An average of 514 potential structures per formula was downloaded from the PubChem chemical database and in-silico derivatized using the ChemAxon software package. After chemical curation, Kovats retention indices (RI) were predicted for up to 747 potential structures per formula using the NIST MS group contribution algorithm and corrected for contribution of trimethylsilyl groups using the Fiehnlib RI library. When matching the range of predicted RI values against the experimentally determined peak retention, all but three incorrect formulas were excluded. For all remaining isomeric structures, accurate mass electron ionization spectra were predicted using the MassFrontier software and scored against experimental spectra. Using a mass error window of 10 ppm for fragment ions, 89% of all isomeric structures were removed and the correct structure was reported in 73% within the top-5 hits of the cases.
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影响因子：
4
作者：
Hegeman, Adrian D.
通讯作者：
Hegeman, Adrian D.
DOI：
10.1002/rcm.4482
发表时间：
2010-04-30
期刊：
Rapid communications in mass spectrometry : RCM
影响因子：
--
作者：
Abate S;Ahn YG;Kind T;Cataldi TR;Fiehn O
通讯作者：
Fiehn O
DOI：
10.1016/j.jpba.2009.11.006
发表时间：
2010-04-06
影响因子：
3.4
作者：
Akira, Kazuki;Mitome, Hidemichi;Hashimoto, Takao
通讯作者：
Hashimoto, Takao
影响因子：
7.4
作者：
Kind, Tobias;Wohlgemuth, Gert;Lee, Do Yup;Lu, Yun;Palazoglu, Mine;Shahbaz, Sevini;Fiehn, Oliver
通讯作者：
Fiehn, Oliver
影响因子：
7.4
作者：
Fiehn, O;Kopka, J;Willmitzer, L
通讯作者：
Willmitzer, L