Compound identification using partial and semipartial correlations for gas chromatography-mass spectrometry data.
Compound identification using partial and semipartial correlations for gas chromatography-mass spectrometry data.
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DOI：
10.1021/ac301350n
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发表时间：
2012-08-07
影响因子：
7.4
通讯作者：
Zhang, Xiang
中科院分区：
文献类型：
--
作者：
Kim, Seongho;Koo, Imhoi;Jeong, Jaesik;Wu, Shiwen;Shi, Xue;Zhang, Xiang
在气相色谱-质谱联用技术（GC-MS）的应用中，化合物鉴定是数据分析的关键组成部分。目前，最广泛使用的化合物鉴定是质谱匹配，其中点积及其复合版本被用作光谱相似性度量。还提出了几种形式的碎片离子强度的转换，以提高化合物鉴定的准确性。在这项研究中，我们介绍了部分和半偏相关性作为质谱相似性的措施，并应用它们来识别化合物沿着与不同的转换峰强度。还开发了所提出的方法的混合版本，以进一步提高化合物鉴定的准确性。为了证明所提出的光谱相似性度量的性能，美国国家标准技术研究所（NIST）质谱库和重复光谱库分别用作参考库和查询光谱。辨识结果表明，混合偏相关和半偏相关的辨识效果总是优于点积及其合成测度。半偏相关的混合相似度法对碎片离子强度和m/z值的转换系数分别为（0.53，1.3），化合物鉴定的准确率最高，为84.6%。
Compound identification is a key component of data analysis in the applications of gas chromatography–mass spectrometry (GC-MS). Currently, the most widely used compound identification is mass spectrum matching, in which dot product and its composite version are employed as spectral similarity measures. Several forms of transformations for fragment ion intensities have also been proposed to increase the accuracy of compound identification. In this study, we introduced partial and semi-partial correlations as mass spectral similarity measures and applied them to identify compounds along with different transformations of peak intensity. The mixture versions of the proposed method were also developed to further improve the accuracy of compound identification. To demonstrate the performance of the proposed spectral similarity measures, the National Institute of Standard Technology (NIST) mass spectral library and replicate spectral library were used as the reference library and the query spectra, respectively. Identification results showed that the mixture partial and semi-partial correlations always outperform both the dot-product and its composite measure. The mixture similarity with semi-partial correlation has the highest accuracy of 84.6% in compound identification with a transformation of (0.53, 1.3) for fragment ion intensity and m/z value, respectively.
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影响因子：
7.4
作者：
Koo, Imhoi;Zhang, Xiang;Kim, Seongho
通讯作者：
Kim, Seongho
影响因子：
7.4
作者：
Tabb, DL;MacCoss, MJ;Yates, JR
通讯作者：
Yates, JR
DOI：
10.1016/1044-0305(94)87009-8
发表时间：
1994-09-01
影响因子：
3.2
作者：
STEIN, SE;SCOTT, DR
通讯作者：
SCOTT, DR
影响因子：
7.4
作者：
ATWATER, BL;STAUFFER, DB;PETERSON, DW
通讯作者：
PETERSON, DW
影响因子：
3.4
作者：
Beer, I;Barnea, E;Admon, A
通讯作者：
Admon, A