大型矿物学(XRD)数据的定制显示:地质优势和应用

IF 1.9 3区 地球科学 Q1 GEOLOGY
Rute Coimbra, Kilian B. Kemna, Fernando Rocha, Maurits Horikx
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引用次数: 1

摘要

地质序列的X射线衍射矿物学分析是学术界和工业界公认的程序,可以在短时间内提供大量数据。然而,标准数据处理和由此产生的解释存在与自然地质材料固有复杂性(如成分多样性、结构有序性)相关的局限性,并且往往耗时且侧重于非常详细的检查。评估了几种替代方案的优缺点,以实现生成一种用户友好、快速直观的方式来处理大量X射线衍射数据的主要目标。这里探索了使用原始X射线衍射数据来解释沉积序列的矿物学多样性和相对相丰度的潜力。一个基于Python的程序是为帮助原始数据组织而定制的。在这个自动化步骤之后,3D表面计算将在几分钟内呈现最终结果。这种单图像表示也可以与互补信息(沉积测井或其他感兴趣的特征)相结合,用于多代理研究中的对比和/或比较。所提出的方法在一组81个体积和粘土部分衍射图上进行了测试(强度以每秒计数为单位——cps和各自的角度——º2Ɵ),这些衍射图是从Cenomanian混合碳酸盐-硅碎屑地层序列中获得的,这里通过结合矿物学(XY)和地层/地质信息(Z)进行探索。主要目标是绕过初步数据处理,避免耗时的解释和意外但常见的用户引发的偏见。3D建模的优势包括快速处理和大量XRD数据的单图像解决方案,结合矿物学和地层信息。这种表示通过结合现场(地层/沉积学)信息来增加价值,这些信息补充并结合了所获得的矿物学数据。通过与其他标准数据解释方法(如半定量估计)获得的结果进行比较,评估了使用原始强度数据的局限性。视觉和统计对比比较证实了计算速度和最终输出的精度/实用性之间的良好平衡。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Customised display of large mineralogical (XRD) data: Geological advantages and applications

Customised display of large mineralogical (XRD) data: Geological advantages and applications

X-ray diffraction mineralogical analysis of geological sequences is a well-established procedure in both academia and industry, rendering a large volume of data in short-analytical time. Yet, standard data treatment and resulting interpretations present limitations related to the inherent complexities of natural geological materials (e.g. compositional variety, structural ordering), and are often time consuming and focussed on a very detailed inspection. Several alternatives were evaluated in terms of advantages and disadvantages to the main goal of generating a user-friendly, fast and intuitive way of processing a large volume of X-ray diffraction data. The potential of using raw X-ray diffraction data to interpret mineralogical diversity and relative phase abundances along sedimentary successions is explored here. A Python based program was tailored to assist in raw data organisation. After this automated step, a 3D surface computation renders the final result within minutes. This single-image representation can also be integrated with complementary information (sedimentary logs or other features of interest) for contrast and/or comparison in multi-proxy studies. The proposed approach was tested on a set of 81 bulk and clay-fraction diffractograms (intensity in counts per second—cps and respective angle—º2Ɵ) obtained from a Cenomanian mixed carbonate–siliciclastic stratigraphic succession, here explored by combining mineralogical (XY) and stratigraphic/geological information (Z). The main goal is to bypass preliminary data treatment, avoid time-consuming interpretation and unintended, but common, user-induced bias. Advantages of 3D modelling include fast processing and single-image solutions for large volumes of XRD data, combining mineralogical and stratigraphic information. This representation adds value by incorporating field (stratigraphic/sedimentological) information that complements and contextualises obtained mineralogical data. Limitations of using raw intensity data were evaluated by comparison with the results obtained via other standard data interpretation methods (e.g. semi-quantitative estimation). A visual and statistical contrast comparison confirmed a good equilibrium between computation speed and precision/utility of the final output.

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来源期刊
CiteScore
4.10
自引率
16.70%
发文量
42
审稿时长
16 weeks
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