PMID- 37791632
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20231031
IS  - 1364-5528 (Electronic)
IS  - 0003-2654 (Linking)
VI  - 148
IP  - 21
DP  - 2023 Oct 23
TI  - An improved algorithm for resolving overlapping peaks in ion mobility 
      spectrometry and its application to the separation of glycan isomers.
PG  - 5514-5524
LID - 10.1039/d3an01042b [doi]
AB  - Despite the popularity of ion mobility spectrometry (IMS) for glycan analysis, 
      its limited structural resolution hinders the effective separation of many glycan 
      isomers. This leads to the overlap of IMS peaks, consequently impacting the 
      accurate identification of glycan compositions. To this end, an improved 
      algorithm, namely second-order differentiation combined with a simulated 
      annealing particle swarm optimization algorithm based on sine adaptive weights 
      (DWSA-PSO), was proposed for the separation of overlapping IMS peaks formed by 
      glycan isomers. DWSA-PSO first performed second-order differentiation to 
      automatically determine the number of components in overlapping peaks and exclude 
      impossible single-peak combinations. It then introduced sinusoidal adaptive 
      weights and a simulated annealing mechanism to improve the algorithm's search 
      capability and global optimization performance, thereby enabling accurate and 
      efficient separation of individual peaks. To evaluate the performance of DWSA-PSO 
      and its application to the separation of glycan isomers, multiple sets of 
      overlapping peaks with different degrees of overlap were simulated, and various 
      types of multi-component overlapping peaks were formed using six disaccharide and 
      four trisaccharide isomers. The experimental results consistently demonstrated 
      that the DWSA-PSO algorithm outperformed both the improved particle swarm 
      optimization (IPSO) algorithm and the dynamic inertia weight particle swarm 
      optimization (DIWPSO) algorithm in terms of separation accuracy, running time, 
      and fitness values. In addition, the DWSA-PSO algorithm was successfully applied 
      to the separation of glycan isomers in malt milk beverage. All these results 
      reveal the capability of the DWSA-PSO algorithm to facilitate the accurate 
      identification of glycan isomers.
FAU - Hu, Xiangyang
AU  - Hu X
AD  - Faculty of Electrical Engineering and Computer Science, Ningbo University, 
      Ningbo, P. R. China. yujiancheng@nbu.edu.cn.
AD  - Zhejiang Engineering Research Center of Advanced Mass Spectrometry and Clinical 
      Application, Institute of Mass Spectrometry, School of Materials Science and 
      Chemical Engineering, Ningbo University, Ningbo, P. R. China. 
      gaowenqing@nbu.edu.cn.
FAU - Zhou, Junfei
AU  - Zhou J
AD  - Faculty of Electrical Engineering and Computer Science, Ningbo University, 
      Ningbo, P. R. China. yujiancheng@nbu.edu.cn.
AD  - Zhejiang Engineering Research Center of Advanced Mass Spectrometry and Clinical 
      Application, Institute of Mass Spectrometry, School of Materials Science and 
      Chemical Engineering, Ningbo University, Ningbo, P. R. China. 
      gaowenqing@nbu.edu.cn.
FAU - Li, Junhui
AU  - Li J
AUID- ORCID: 0000-0001-5470-225X
AD  - Zhejiang Engineering Research Center of Advanced Mass Spectrometry and Clinical 
      Application, Institute of Mass Spectrometry, School of Materials Science and 
      Chemical Engineering, Ningbo University, Ningbo, P. R. China. 
      gaowenqing@nbu.edu.cn.
AD  - Ningbo Zhenhai Institute of Mass Spectrometry, Ningbo, P.R. China.
FAU - Gao, Wenqing
AU  - Gao W
AUID- ORCID: 0000-0002-1970-5655
AD  - Zhejiang Engineering Research Center of Advanced Mass Spectrometry and Clinical 
      Application, Institute of Mass Spectrometry, School of Materials Science and 
      Chemical Engineering, Ningbo University, Ningbo, P. R. China. 
      gaowenqing@nbu.edu.cn.
AD  - Ningbo Zhenhai Institute of Mass Spectrometry, Ningbo, P.R. China.
FAU - Zhou, Jun
AU  - Zhou J
AD  - Zhejiang Ningbo Ecological and Environmental Monitoring Center, Ningbo, P.R. 
      China. 179725851@qq.com.
FAU - Yu, Jiancheng
AU  - Yu J
AD  - Faculty of Electrical Engineering and Computer Science, Ningbo University, 
      Ningbo, P. R. China. yujiancheng@nbu.edu.cn.
AD  - Zhejiang Engineering Research Center of Advanced Mass Spectrometry and Clinical 
      Application, Institute of Mass Spectrometry, School of Materials Science and 
      Chemical Engineering, Ningbo University, Ningbo, P. R. China. 
      gaowenqing@nbu.edu.cn.
AD  - Ningbo Zhenhai Institute of Mass Spectrometry, Ningbo, P.R. China.
FAU - Tang, Keqi
AU  - Tang K
AUID- ORCID: 0000-0003-0316-6850
AD  - Zhejiang Engineering Research Center of Advanced Mass Spectrometry and Clinical 
      Application, Institute of Mass Spectrometry, School of Materials Science and 
      Chemical Engineering, Ningbo University, Ningbo, P. R. China. 
      gaowenqing@nbu.edu.cn.
AD  - Ningbo Zhenhai Institute of Mass Spectrometry, Ningbo, P.R. China.
LA  - eng
PT  - Journal Article
DEP - 20231023
PL  - England
TA  - Analyst
JT  - The Analyst
JID - 0372652
SB  - IM
EDAT- 2023/10/04 12:42
MHDA- 2023/10/04 12:43
CRDT- 2023/10/04 07:32
PHST- 2023/10/04 12:43 [medline]
PHST- 2023/10/04 12:42 [pubmed]
PHST- 2023/10/04 07:32 [entrez]
AID - 10.1039/d3an01042b [doi]
PST - epublish
SO  - Analyst. 2023 Oct 23;148(21):5514-5524. doi: 10.1039/d3an01042b.