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ICPMSDataCal-Py: a comprehensive solution for rapid and accurate LA-(MC)-ICP-MS data reduction.

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Τίτλος: ICPMSDataCal-Py: a comprehensive solution for rapid and accurate LA-(MC)-ICP-MS data reduction.
Συγγραφείς: Mao, Ji, Liu, Yongsheng, Zhang, Wen, Zong, Keqing, Yang, Ao, Lü, Xinting
Πηγή: JAAS (Journal of Analytical Atomic Spectrometry); Aug2025, Vol. 40 Issue 8, p1929-1939, 11p
Θεματικοί όροι: Laser ablation inductively coupled plasma mass spectrometry, Data reduction, Testing laboratories, Isotopic analysis, Calibration, Computer software, Electronic data processing, Analytical geochemistry
Περίληψη: The strength of LA-ICP-MS data reduction software lies in the convenience and improved quality of results provided by excellent data reduction schemes. While numerous specialized software solutions are currently available, the field still lacks a comprehensive, freely accessible tool. In this paper, we introduce ICPMSDataCal-Py – versatile, multi-functional analytical software. This stand-alone package represents complete re-engineering of the original ICPMSDataCal platform, optimized through matrix-based computational algorithms that enable real-time processing of datasets containing hundreds of sample points. The software establishes a standardized and flexible data reduction flow that takes into account specific requirements in the workflow of different ablation methods. An ablation starting point calibration was introduced to minimize down-hole fractionation. Variable peak filtering strategy is used to effectively improve result quality. A customizable calibration editor supports user-defined analytical protocols. It supports figure style modification and can export publishable quality figures such as U-Pb concordia age, isochron age, weight mean age and so on. To demonstrate the accuracy and versatility of the software, we use several examples to illustrate data reduction, plotting advantages of the software for elemental mapping quantification, stable isotope interference deduction and calcite isochron dating. [ABSTRACT FROM AUTHOR]
Copyright of JAAS (Journal of Analytical Atomic Spectrometry) is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Βάση Δεδομένων: Complementary Index
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  Label: Title
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  Data: ICPMSDataCal-Py: a comprehensive solution for rapid and accurate LA-(MC)-ICP-MS data reduction.
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  Data: <searchLink fieldCode="AR" term="%22Mao%2C+Ji%22">Mao, Ji</searchLink><br /><searchLink fieldCode="AR" term="%22Liu%2C+Yongsheng%22">Liu, Yongsheng</searchLink><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Wen%22">Zhang, Wen</searchLink><br /><searchLink fieldCode="AR" term="%22Zong%2C+Keqing%22">Zong, Keqing</searchLink><br /><searchLink fieldCode="AR" term="%22Yang%2C+Ao%22">Yang, Ao</searchLink><br /><searchLink fieldCode="AR" term="%22Lü%2C+Xinting%22">Lü, Xinting</searchLink>
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  Label: Source
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  Data: JAAS (Journal of Analytical Atomic Spectrometry); Aug2025, Vol. 40 Issue 8, p1929-1939, 11p
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Laser+ablation+inductively+coupled+plasma+mass+spectrometry%22">Laser ablation inductively coupled plasma mass spectrometry</searchLink><br /><searchLink fieldCode="DE" term="%22Data+reduction%22">Data reduction</searchLink><br /><searchLink fieldCode="DE" term="%22Testing+laboratories%22">Testing laboratories</searchLink><br /><searchLink fieldCode="DE" term="%22Isotopic+analysis%22">Isotopic analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Calibration%22">Calibration</searchLink><br /><searchLink fieldCode="DE" term="%22Computer+software%22">Computer software</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+data+processing%22">Electronic data processing</searchLink><br /><searchLink fieldCode="DE" term="%22Analytical+geochemistry%22">Analytical geochemistry</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The strength of LA-ICP-MS data reduction software lies in the convenience and improved quality of results provided by excellent data reduction schemes. While numerous specialized software solutions are currently available, the field still lacks a comprehensive, freely accessible tool. In this paper, we introduce ICPMSDataCal-Py – versatile, multi-functional analytical software. This stand-alone package represents complete re-engineering of the original ICPMSDataCal platform, optimized through matrix-based computational algorithms that enable real-time processing of datasets containing hundreds of sample points. The software establishes a standardized and flexible data reduction flow that takes into account specific requirements in the workflow of different ablation methods. An ablation starting point calibration was introduced to minimize down-hole fractionation. Variable peak filtering strategy is used to effectively improve result quality. A customizable calibration editor supports user-defined analytical protocols. It supports figure style modification and can export publishable quality figures such as U-Pb concordia age, isochron age, weight mean age and so on. To demonstrate the accuracy and versatility of the software, we use several examples to illustrate data reduction, plotting advantages of the software for elemental mapping quantification, stable isotope interference deduction and calcite isochron dating. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label:
  Group: Ab
  Data: <i>Copyright of JAAS (Journal of Analytical Atomic Spectrometry) is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1039/d5ja00055f
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 11
        StartPage: 1929
    Subjects:
      – SubjectFull: Laser ablation inductively coupled plasma mass spectrometry
        Type: general
      – SubjectFull: Data reduction
        Type: general
      – SubjectFull: Testing laboratories
        Type: general
      – SubjectFull: Isotopic analysis
        Type: general
      – SubjectFull: Calibration
        Type: general
      – SubjectFull: Computer software
        Type: general
      – SubjectFull: Electronic data processing
        Type: general
      – SubjectFull: Analytical geochemistry
        Type: general
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      – TitleFull: ICPMSDataCal-Py: a comprehensive solution for rapid and accurate LA-(MC)-ICP-MS data reduction.
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            NameFull: Mao, Ji
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            NameFull: Liu, Yongsheng
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            – D: 01
              M: 08
              Text: Aug2025
              Type: published
              Y: 2025
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              Value: 40
            – Type: issue
              Value: 8
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            – TitleFull: JAAS (Journal of Analytical Atomic Spectrometry)
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