基于前后向拟合的色谱重叠峰分峰方法

O657.63; 针对色谱峰重叠导致定量分析误差大的问题, 提出了基于前后向拟合的色谱重叠峰分离方法.通过多次前后向拟合迭代, 不断逼近第一个单峰的前沿和第二个单峰的后沿, 当计算误差达到设定值时停止迭代;再根据色谱重叠峰相似性原理, 分别得到第一个单峰的后沿和第二个单峰的前沿, 此时重叠峰即被分离为两个单峰.为了验证前后向拟合算法的有效性, 设计了不同重叠程度的色谱峰分离仿真实验, 并采用气相色谱-质谱法实测对二甲苯和间二甲苯的分离, 并与常规的垂线法、交点垂线法、比例分配法的计算误差进行对比.结果表明, 常规方法的最大误差达到29.92％, 而前后向拟合方法则可以将误差稳定在1.8％范围内...

Full description

Saved in:
Bibliographic Details
Published in质谱学报 Vol. 39; no. 5; pp. 607 - 614
Main Authors 高文清, 张俊良, 王艳, 刘蔓, Hu JunJack, 俞建成, Tang keqi
Format Journal Article
LanguageChinese
Published 宁波大学信息科学与工程学院,浙江 宁波,315211%中国人民解放军陆军总医院,北京,100700%中国科学院宁波材料技术与工程研究所,浙江 宁波,315201 01.09.2018
Subjects
重叠峰
forward-backword fitting
chromatography
前后向拟合
quantitative analysis
overlapped peaks
定量分析
相似性原理
similarity principle
色谱
Online AccessGet full text

Cover

Abstract O657.63; 针对色谱峰重叠导致定量分析误差大的问题, 提出了基于前后向拟合的色谱重叠峰分离方法.通过多次前后向拟合迭代, 不断逼近第一个单峰的前沿和第二个单峰的后沿, 当计算误差达到设定值时停止迭代;再根据色谱重叠峰相似性原理, 分别得到第一个单峰的后沿和第二个单峰的前沿, 此时重叠峰即被分离为两个单峰.为了验证前后向拟合算法的有效性, 设计了不同重叠程度的色谱峰分离仿真实验, 并采用气相色谱-质谱法实测对二甲苯和间二甲苯的分离, 并与常规的垂线法、交点垂线法、比例分配法的计算误差进行对比.结果表明, 常规方法的最大误差达到29.92％, 而前后向拟合方法则可以将误差稳定在1.8％范围内, 具有一定的定量分析优势.
AbstractList O657.63; 针对色谱峰重叠导致定量分析误差大的问题, 提出了基于前后向拟合的色谱重叠峰分离方法.通过多次前后向拟合迭代, 不断逼近第一个单峰的前沿和第二个单峰的后沿, 当计算误差达到设定值时停止迭代;再根据色谱重叠峰相似性原理, 分别得到第一个单峰的后沿和第二个单峰的前沿, 此时重叠峰即被分离为两个单峰.为了验证前后向拟合算法的有效性, 设计了不同重叠程度的色谱峰分离仿真实验, 并采用气相色谱-质谱法实测对二甲苯和间二甲苯的分离, 并与常规的垂线法、交点垂线法、比例分配法的计算误差进行对比.结果表明, 常规方法的最大误差达到29.92％, 而前后向拟合方法则可以将误差稳定在1.8％范围内, 具有一定的定量分析优势.
Abstract_FL Aiming to the chromatograph existing overlapped peaks that impacted the quantitative analysis, the method of overlapped peak resolution based on forward-backward fitting was researched.The method included two procedures:forward fitting and backward fitting.It started the first forward fitting from the point which was far awayfrom the overlapping area, the peak point and back edge of back single peak were modified by the gradual fitting.Then, based on results obtained by the first forward fitting, the first backward fitting was conducted with the similar process and the peak point and front edge of front single peak were also modified.Multiple times of complete forward fitting and backward fitting were implemented with above steps.After multiple iterations, the results continuously approached front edge of the front single peak and back edge of the back single peak.When the calculation error reached to the set value, the iteration was stopped.Then, according to the similarity principle of chromatographic overlapping peaks, the back edge of the front single peak and the front edge of the back single peak were obtained respectively.So the overlapping peak was separated into two single peaks.Because the ratios of peak height, resolutions and tailed factors had great influence on the overlapping chromatographic peaks.The simulation experiments were designed from these three aspects to verify the forward-backward fitting method.At the same time, in order to further validate the effectiveness of the forward-backward fitting algorithm, separation experiments of p-xylene and m-xylene measured by gas chromatography mass spectrometry were designed.At last, the forward-backward fitting method with perpendicular-drop method, intersection vertical method and proportional distribution method were compared.The results suggested that the error of the forwardbackward fitting method was less than 1.8％, while the maximal error of other three methods reached to 29.92％.In addition, from the point of view of the processes of four methods, the proposed method didn't rely on two maximums of overlapped peaks and could handle various types of the overlapping peaks with a higher accuracy.The proposed method can counterbalance the shortcomings of three methods.Therefore, with wider applicable peak shapes and higher accuracy, the forward-backward method has certain quantitative analysis advantages and can be better applied to quantitative analysis of complex components.
Author Tang keqi
刘蔓
俞建成
王艳
Hu JunJack
高文清
张俊良
AuthorAffiliation 宁波大学信息科学与工程学院,浙江 宁波,315211%中国人民解放军陆军总医院,北京,100700%中国科学院宁波材料技术与工程研究所,浙江 宁波,315201
AuthorAffiliation_xml – name: 宁波大学信息科学与工程学院,浙江 宁波,315211%中国人民解放军陆军总医院,北京,100700%中国科学院宁波材料技术与工程研究所,浙江 宁波,315201
Author_FL GAO Wen-qing
WANG Yan
HU JunJack
YU Jian-cheng
TANG Keqi
LIU Man
ZHANG Jun-liang
Author_FL_xml – sequence: 1
  fullname: GAO Wen-qing
– sequence: 2
  fullname: ZHANG Jun-liang
– sequence: 3
  fullname: WANG Yan
– sequence: 4
  fullname: LIU Man
– sequence: 5
  fullname: HU JunJack
– sequence: 6
  fullname: YU Jian-cheng
– sequence: 7
  fullname: TANG Keqi
Author_xml – sequence: 1
  fullname: 高文清
– sequence: 2
  fullname: 张俊良
– sequence: 3
  fullname: 王艳
– sequence: 4
  fullname: 刘蔓
– sequence: 5
  fullname: Hu JunJack
– sequence: 6
  fullname: 俞建成
– sequence: 7
  fullname: Tang keqi
BookMark eNotj7tKA0EYRqeIYIxpfQPLXf9_LjszpQRvELDROszuzghBNuIiirVogiRuCi1s4iNEUyXPk1njW7hBm-903-FskVrWyywhOwihFEzt3V_dxSEFVCEAwxqpIwAPqNZykzTzvAsAVCMFhXXC_GSxXIz8YOiLkS_G5fPEF_3v94fV4Gs1_fx5GvqXDz-b-v5jteXbvJy9bpMNZy5z2_xng5wfHpy1joP26dFJa78d5JWQBgqU5jIRPAKBwkgbc0p1KgR1Qkacca2cS2yS8FgDImpIDZOp1KBMZF3MGmT37_fWZM5kF51u7-Y6q4yddeE6EAQgZb-FuFfE
ClassificationCodes O657.63
ContentType Journal Article
Copyright Copyright © Wanfang Data Co. Ltd. All Rights Reserved.
Copyright_xml – notice: Copyright © Wanfang Data Co. Ltd. All Rights Reserved.
DBID 2B.
4A8
92I
93N
PSX
TCJ
DOI 10.7538/zpxb.2018.0031
DatabaseName Wanfang Data Journals - Hong Kong
WANFANG Data Centre
Wanfang Data Journals
万方数据期刊 - 香港版
China Online Journals (COJ)
China Online Journals (COJ)
DatabaseTitleList
DeliveryMethod fulltext_linktorsrc
DocumentTitle_FL Decomposition Peak Method of Overlapping Chromatographic Peaks Based on Forward-Backward Fitting
EndPage 614
ExternalDocumentID zpxb201805012
GrantInformation_xml – fundername: 国家重点研发计划; 国家自然科学基金; 浙江省自然科学基金; 宁波大学王宽诚幸福基金; 宁波大学研究生科研创新基金
  funderid: (2017YFC1001700); (61501273、11504189); (LY16B050002); 宁波大学王宽诚幸福基金; 宁波大学研究生科研创新基金
GroupedDBID -02
2B.
2C0
4A8
5XA
5XC
92H
92I
93N
ABDBF
ACGFS
ALMA_UNASSIGNED_HOLDINGS
CCEZO
CDRFL
CW9
EOJEC
ESX
GROUPED_DOAJ
OBODZ
PSX
TCJ
TGT
TUS
U1G
U5L
ID FETCH-LOGICAL-s1002-808947c5460515a7eb4229d552f57643498ffcecc4b9011190da37d7908a6efb3
ISSN 1004-2997
IngestDate Tue Feb 13 23:47:09 EST 2024
IsPeerReviewed false
IsScholarly true
Issue 5
Keywords 重叠峰
forward-backword fitting
chromatography
前后向拟合
quantitative analysis
overlapped peaks
定量分析
相似性原理
similarity principle
色谱
Language Chinese
LinkModel OpenURL
MergedId FETCHMERGED-LOGICAL-s1002-808947c5460515a7eb4229d552f57643498ffcecc4b9011190da37d7908a6efb3
PageCount 8
ParticipantIDs wanfang_journals_zpxb201805012
PublicationCentury 2000
PublicationDate 2018-09-01
PublicationDateYYYYMMDD 2018-09-01
PublicationDate_xml – month: 09
  year: 2018
  text: 2018-09-01
  day: 01
PublicationDecade 2010
PublicationTitle 质谱学报
PublicationTitle_FL Journal of Chinese Mass Spectrometry Society
PublicationYear 2018
Publisher 宁波大学信息科学与工程学院,浙江 宁波,315211%中国人民解放军陆军总医院,北京,100700%中国科学院宁波材料技术与工程研究所,浙江 宁波,315201
Publisher_xml – name: 宁波大学信息科学与工程学院,浙江 宁波,315211%中国人民解放军陆军总医院,北京,100700%中国科学院宁波材料技术与工程研究所,浙江 宁波,315201
SSID ssj0002912081
ssib051375858
ssib036435196
ssib052867010
ssib002258210
ssib001105460
Score 2.190668
Snippet O657.63; 针对色谱峰重叠导致定量分析误差大的问题, 提出了基于前后向拟合的色谱重叠峰分离方法.通过多次前后向拟合迭代, 不断逼近第一个单峰的前沿和第二个单峰的后沿, 当计算误差达到设定值时停止迭代;再根据色谱重叠峰相似性原理, 分别得到第一个单峰的后沿和第二个单峰的前沿,...
SourceID wanfang
SourceType Aggregation Database
StartPage 607
Title 基于前后向拟合的色谱重叠峰分峰方法
URI https://d.wanfangdata.com.cn/periodical/zpxb201805012
Volume 39
hasFullText 1
inHoldings 1
isFullTextHit
isPrint
link http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV3NbtQwEI6q7YULAgHit-oBn9BC4vj3aGezqpDg1Eq9VUk3C6cF0VZCPSNohVrKAQ5cyiMUeqI33oWU8hbM2N40CyugXCLveDzzjWcUz6zsOIpuqyIdUFENu6JgZZfJsuqWZcW6AoK5GiRFWbhv6T14KBaW2P1lvjzT-dratbSxXt5d3Zx6ruR_vAo08Cuekj2DZxuhQIA2-Bee4GF4_pOPSc6J7hNrSM7wqXKkKE1Uz3XFgQINnZBcEGWRP3QpkkuiYRQjucJRlmLDxsQCMwiRQY7qExNjw6bYixTgFy2KIFoQq7EBFH-f5TjldTIZMaolnBPTI0Y4SIYYPnY7qjWAUQWRAAFFgrYWC2jNHCCwuY_jPXrTP2WRaDgYG-xK24MBu3ZYNCP-2sTxvx6JarZ1-Th1QEFQEgwz1FHAGNmywcEwfn4TgIHqgUEnkzwqOMNCL3c8ykFseDTRGlXQzKnj-BMbCfjszhQoNEsxLYKliAcFxrvdEtsLEYGhIXDWEY1CWCZ1cwu9PlgE8nvd3qWBInAPjHX4VOYabXyOqGXQYjIg4kYYvPJ7KpjfZ2QsbcoUA4AeRqiPAT8L4GblKZmb4j9MqMTgAAOxAc73UaZx-NlmNgSCX7FxJxXkVLK9pPvvY4VXF2-tz8JfsRxSPeHPL_-aRUAFjydjNp8-L3HvJ262DpnK5JfZkQH7Yx7jPeezVGrOO9GssT3bP61JoIJhon3YHM-mN79TKAmgimpqAp6kWMI3iyKnSsg48GN6SXVCY3f5cmO6_xgtwr43CdqdRBwNi9GjVtK8eCE6H6rdeeNfXRejmc3Hl6K03j_6drRbb-_Ue7v13tvj1_v13tb3Dy9Otj-fHHz68WqnfvOxPjyot17C8_j9l-PDd5ejpX6-mC10w90t3bXEJVmx0kyuouVQMRWyKhmlesA5HXIJJjOthsNVWD9YiYffoSwZFKkcSB2rApaOMr0SdUZPRtXVaB7rlAGNWaFEzJKiUAnwMJ7ijgmmhvJaNBeMXAnv5rWVCddc_xvDjejc6TvmZtRZf7ZR3YJaY72cC978CbG9yAc
link.rule.ids 315,786,790,27955,27956
linkProvider EBSCOhost
openUrl ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=%E5%9F%BA%E4%BA%8E%E5%89%8D%E5%90%8E%E5%90%91%E6%8B%9F%E5%90%88%E7%9A%84%E8%89%B2%E8%B0%B1%E9%87%8D%E5%8F%A0%E5%B3%B0%E5%88%86%E5%B3%B0%E6%96%B9%E6%B3%95&rft.jtitle=%E8%B4%A8%E8%B0%B1%E5%AD%A6%E6%8A%A5&rft.au=%E9%AB%98%E6%96%87%E6%B8%85&rft.au=%E5%BC%A0%E4%BF%8A%E8%89%AF&rft.au=%E7%8E%8B%E8%89%B3&rft.au=%E5%88%98%E8%94%93&rft.date=2018-09-01&rft.pub=%E5%AE%81%E6%B3%A2%E5%A4%A7%E5%AD%A6%E4%BF%A1%E6%81%AF%E7%A7%91%E5%AD%A6%E4%B8%8E%E5%B7%A5%E7%A8%8B%E5%AD%A6%E9%99%A2%2C%E6%B5%99%E6%B1%9F+%E5%AE%81%E6%B3%A2%2C315211%25%E4%B8%AD%E5%9B%BD%E4%BA%BA%E6%B0%91%E8%A7%A3%E6%94%BE%E5%86%9B%E9%99%86%E5%86%9B%E6%80%BB%E5%8C%BB%E9%99%A2%2C%E5%8C%97%E4%BA%AC%2C100700%25%E4%B8%AD%E5%9B%BD%E7%A7%91%E5%AD%A6%E9%99%A2%E5%AE%81%E6%B3%A2%E6%9D%90%E6%96%99%E6%8A%80%E6%9C%AF%E4%B8%8E%E5%B7%A5%E7%A8%8B%E7%A0%94%E7%A9%B6%E6%89%80%2C%E6%B5%99%E6%B1%9F+%E5%AE%81%E6%B3%A2%2C315201&rft.issn=1004-2997&rft.volume=39&rft.issue=5&rft.spage=607&rft.epage=614&rft_id=info:doi/10.7538%2Fzpxb.2018.0031&rft.externalDocID=zpxb201805012
thumbnail_s http://utb.summon.serialssolutions.com/2.0.0/image/custom?url=http%3A%2F%2Fwww.wanfangdata.com.cn%2Fimages%2FPeriodicalImages%2Fzpxb%2Fzpxb.jpg