scholarly journals An optimal peak alignment for comprehensive two-dimensional gas chromatography mass spectrometry using mixture similarity measure

2011 ◽  
Vol 27 (12) ◽  
pp. 1660-1666 ◽  
Author(s):  
Seongho Kim ◽  
Aiqin Fang ◽  
Bing Wang ◽  
Jaesik Jeong ◽  
Xiang Zhang
2013 ◽  
Vol 2013 ◽  
pp. 1-12 ◽  
Author(s):  
Seongho Kim ◽  
Xiang Zhang

Peak alignment is a critical procedure in mass spectrometry-based biomarker discovery in metabolomics. One of peak alignment approaches to comprehensive two-dimensional gas chromatography mass spectrometry (GC×GC-MS) data is peak matching-based alignment. A key to the peak matching-based alignment is the calculation of mass spectral similarity scores. Various mass spectral similarity measures have been developed mainly for compound identification, but the effect of these spectral similarity measures on the performance of peak matching-based alignment still remains unknown. Therefore, we selected five mass spectral similarity measures, cosine correlation, Pearson’s correlation, Spearman’s correlation, partial correlation, and part correlation, and examined their effects on peak alignment using two sets of experimental GC×GC-MS data. The results show that the spectral similarity measure does not affect the alignment accuracy significantly in analysis of data from less complex samples, while the partial correlation performs much better than other spectral similarity measures when analyzing experimental data acquired from complex biological samples.


Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2667
Author(s):  
Kaisa Raninen ◽  
Ringa Nenonen ◽  
Elina Järvelä-Reijonen ◽  
Kaisa Poutanen ◽  
Hannu Mykkänen ◽  
...  

Exhaled breath is a potential noninvasive matrix to give new information about metabolic effects of diets. In this pilot study, non-targeted analysis of exhaled breath volatile organic compounds (VOCs) was made by comprehensive two-dimensional gas chromatography–mass spectrometry (GCxGC-MS) to explore compounds relating to whole grain (WG) diets. Nine healthy subjects participated in the dietary intervention with parallel crossover design, consisting of two high-fiber diets containing whole grain rye bread (WGR) or whole grain wheat bread (WGW) and 1-week control diets with refined wheat bread (WW) before both diet periods. Large interindividual differences were detected in the VOC composition. About 260 VOCs were detected from exhaled breath samples, in which 40 of the compounds were present in more than half of the samples. Various derivatives of benzoic acid and phenolic compounds, as well as some furanones existed in exhaled breath samples only after the WG diets, making them interesting compounds to study further.


Foods ◽  
2021 ◽  
Vol 10 (6) ◽  
pp. 1180
Author(s):  
Xiaoyu Yin ◽  
Qian Chen ◽  
Qian Liu ◽  
Yan Wang ◽  
Baohua Kong

Smoking is mainly used to impart desirable flavour, colour and texture to the products. Various food smoking methods can be divided into traditional and industrial methods. The influences of three different smoking methods, including traditional smouldering smoke (TSS), industrial smouldering smoke (ISS) and industrial liquid smoke (ILS), on quality characteristics, sensory attributes and flavour profiles of Harbin red sausages were studied. The smoking methods had significant effects on the moisture content (55.74–61.72 g/100 g), L*-value (53.85–57.61), a*-value (11.97–13.15), b*-value (12.19–12.92), hardness (24.25–29.17 N) and chewiness (13.42–17.32). A total of 86 volatile compounds were identified by headspace solid phase microextraction combined with comprehensive two-dimensional gas chromatography mass spectrometry (GC × GC-qMS). Among them, phenolic compounds were the most abundant compounds in the all sausages. Compared with sausages smoked with smouldering smoke, the ILS sausages showed the highest content of volatile compounds, especially phenols, alcohols, aldehydes and ketones. Principal component analysis showed that the sausages smoked with different methods had a good separation based on the quality characteristics and GC × GC-qMS data. These results will facilitate optimising the smoking methods in the industrial production of smoked meat products.


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