JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
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2024
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IF 3.1
Fulong Deng,Xingliang He,Hanlu Yue,Hongen Sun,Bin Wu,Zhongjun Zhao,Yixiang Duan
In the analysis of mass spectrometry, the peak identification from the overlapped region is necessary yet difficult. Although various methods have been developed to identify these peaks, especially the continuous wavelet transformation, their applications are still limited and it is hard to deal with the complex overlapped peaks. In this study, a novel peak extraction algorithm of mass spectrometry based on iterative adaptive curve fitting is proposed to address these challenges. It fully utilizes the global optimization characteristics of adaptive curve fitting. Initial peak parameters are obtained using a window searching method, and the residuals between the adaptive fitting peak and the original data indicate the fit’s effectiveness and provide information about the peaks in overlap. Using this information, we performed iterative adaptive fitting, continuously updating the overlapped peaks until the residuals met the completion criteria. All of the peaks within the overlapped region can be successfully extracted by the final fitting. The proposed method is evaluated by the simulated data, the real signal from a public data set, and the spectra of two different mass spectrometry instruments. The results demonstrate that this method can more effectively extract peaks with severe overlap and multiple overlapped peaks, resist noise interference, and offer the potential to process peaks with a high dynamic range. More importantly, the proposed method accurately identifies overlapped peaks in the actual spectra from various mass spectrometry instruments, which helps the qualitative and quantitative analyses to a great extent.
研究领域:
生物信息学
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分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
TALANTA
·
2019
·
IF 4.916
Xiao-Dong Sun,Hai-Long Wu,Zhi Liu,Yue Chen,Jun-Chen Chen,Li Cheng,Yu-Jie Ding,Ru-Qin Yu
Chemometrics multivariate calibration coupled with high performance liquid chromatography-diode array detection (HPLC-DAD) analytical strategy was applied for fast and sensitive quantification of the eight small molecules (uric acid, creatinine, tyrosine, homovanillic acid , hippuric acid, indole-3-acetic acid, tryptophan and 2-methylhippuric acid) in human urine. The objective of this work was to get the successful resolution of the complex matrix with minimum experimental time in the presence of highly overlapping peaks, of distortions in the time and baseline aspects among chromatograms, and of the presence of unknown and background interferences. All the analysis were based on a short C18 column with the chromatographic system operating in isocratic mode and all analytes can be successfully quantified within 6 min. The second-order HPLC-DAD data acquired were handled intelligently by two typical chemometrics tools including alternating trilinear decomposition (ATLD) and multivariate curve resolution-alternating least squares (MCR-ALS). Reasonable resolution and satisfactory quantification results were obtained regardless of the complex matrix interferences from the urine samples and the second-order advantage was fully exploited. With the validation by classic HPLC method, the proposed strategy could take extra advantages such as increased selectivity and sensitivity, shorter analysis time, undemanding elution conditions and sufficiency of lower limit of quantification benefit from multivariate calibration. The method was shown as a promising means for fast and sensitive determination of small molecules in human urine and also for fast diagnosis or surveillance in related diseases.
研究领域:
分析化学
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医学检验
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生物信息学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
RAPID COMMUNICATIONS IN MASS SPECTROMETRY
·
2023
·Vol. 37
·期 18
·e9603
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IF 2
Weiyang Zhang,Jing Cai,Wenqing Gao,Renlu Han,Haixing Wang,Yanfei Wu,Jiawei Wu,Yong Wu,Chenlu Wang,Keqi Tang,Jiancheng Yu
Rationale In the field of separation science, ion mobility spectrometry (IMS) plays an important role as an analytical tool. However, the lack of sufficient structural resolution is a common problem in qualitative and quantitative analysis using IMS. A method is needed to solve the problem of overlapping peaks caused by insufficient resolution. Methods The method uses multiple strategies to more effectively use population information to balance exploration and exploitation capabilities, prevent local optimization, accurately resolve overlapping peaks, quickly obtain optimal spectral peak model coefficients, and accurately identify compounds. Results Multistrategy JAYA algorithm's (MSJAYA) performance is compared with improved particle swarm optimization (IPSO), dynamic inertia weight particle swarm optimization (DIWPSO), and multiobjective dynamic teaching-learning-based optimization (MDTLBO). The analysis shows that MSJAYA's maximum separation error is within 0.6%, a level of accuracy not guaranteed by the other algorithms. In addition, the separation error fluctuates within a much smaller range, demonstrating MSJAYA's superior robustness. Conclusions Compared with other overlapping peak separation algorithms, MSJAYA is more applicable because no special parameters are used. The method allows fast deconvolution analysis of strong overlapping peaks with multiple components, which greatly improves the resolution of IMS.
研究领域:
分析化学
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分离科学
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优化算法
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产品关联
DOI
PubMed
高影响因子
CHROMATOGRAPHIA
·
2016
·Vol. 79
·期 21
·1543-1552
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IF 1.332
Liu Hongru,Pang Zhengji,Fan Guoliang
A novel algorithm, translation modification iteration (TMI), is proposed for resolving overlapping chromatographic peaks. By this method, a series of similar peaks are obtained from the initial construction of single component peaks and approach the profiles of real single component peaks by iteration. Both simulated and experimental data are investigated with TMI, consequently overlapping peaks can be resolved into reasonable single component peaks easily and efficiently. Quantitative analysis is also successfully achieved in both simulated and experimental data, and the quantitative results obtained from TMI are superior to those obtained from perpendicular drop (PD) and tangent skim (TS) methods. Without too much time devoted to the procedure, TMI is a simple and practicable method for resolution and quantification of overlapping chromatographic peaks.
研究领域:
分析化学
·
色谱学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）