Clustering analysis of soil gas chemical ratios as a potential geochemical tool for surface geothermal exploration

Author(s):  
Ángel M. González-Moro ◽  
Luca D'Auria ◽  
Nemesio M. Pérez

<p>Geochemistry is a fundamental tool in surface geothermal exploration. In particular, the analysis of the composition of the soil atmosphere, the measurement of diffuse CO<sub>2</sub> flux and of the gas <sup>222</sup>Rn activity are important parameters to detect and characterize the contribution of volcanic/hydrothermal sources in the diffuse soil degassing.</p><p>The analysis of the soil atmosphere usually consists of determining the chemical and isotopic composition of the gases, including concentrations and molar ratios of multiple chemical species (e.g. He, H<sub>2</sub>, N<sub>2</sub>, Ar, Ne, O<sub>2</sub>, CH<sub>4</sub>, CO<sub>2</sub>), as well as the C isotopic ratios (<sup>13</sup>C/<sup>12</sup>C). In practice a single geochemical survey provides tens of different parameters for each sampling point. Taking into account that a typical survey is composed of hundreds of sampling points, the huge amount of collected data requires effective data mining tools to perform analyses going beyond the simple mapping of concentrations and/or ratios and to detect hidden patterns in the dataset.</p><p>Among the most effective multivariate statistical tools is clustering analysis. This technique allows determining the presence of groups of points showing a given degree of similarity. In this work we used and compared two different clustering techniques: the K-means and the DBSCAN algorithms, applying them to a geochemical dataset related to surveys realized in 2010 in the southern part of the island of Tenerife (Canary Islands Spain) with the aim of geothermal exploration. We show how the clustering analysis allows determining the presence of areas characterized by a similar chemical and isotopic composition. The use of standard geochemical tools allows interpreting the nature of these areal groups in terms of their relevance for the purposes of surface geothermal exploration.</p>

Minerals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 683
Author(s):  
Chris Aldrich ◽  
Xiu Liu

Froth image analysis has been considered widely in the identification of operational regimes in flotation circuits, the characterisation of froths in terms of bubble size distributions, froth stability and local froth velocity patterns, or as a basis for the development of inferential online sensors for chemical species in the froth. Relatively few studies have considered flotation froth image analysis in unsupervised process monitoring applications. In this study, it is shown that froth image analysis can be combined with traditional multivariate statistical process monitoring methods for reliable monitoring of industrial platinum metal group flotation plants. This can be accomplished with well-established methods of multivariate image analysis, such as the Haralick feature set derived from grey level co-occurrence matrices and local binary patterns that were considered in this investigation.


2016 ◽  
Vol 2016 ◽  
pp. 1-11 ◽  
Author(s):  
Cen Li ◽  
Hongxia Yang ◽  
Yuzhi Du ◽  
Yuancan Xiao ◽  
Zhandui ◽  
...  

Zuotai(gTso thal) is one of the famous drugs containing mercury in Tibetan medicine. However, little is known about the chemical substance basis of its pharmacodynamics and the intrinsic link of different samples sources so far. Given this, energy dispersive spectrometry of X-ray (EDX), scanning electron microscopy (SEM), atomic force microscopy (AFM), and powder X-ray diffraction (XRD) were used to assay the elements, micromorphology, and phase composition of nineZuotaisamples from different regions, respectively; the XRD fingerprint features ofZuotaiwere analyzed by multivariate statistical analysis. EDX result shows thatZuotaicontains Hg, S, O, Fe, Al, Cu, and other elements. SEM and AFM observations suggest thatZuotaiis a kind of ancient nanodrug. Its particles are mainly in the range of 100–800 nm, which commonly further aggregate into 1–30 μm loosely amorphous particles. XRD test shows thatβ-HgS, S8, andα-HgS are its main phase compositions. XRD fingerprint analysis indicates that the similarity degrees of nine samples are very high, and the results of multivariate statistical analysis are broadly consistent with sample sources. The present research has revealed the physicochemical characteristics ofZuotai, and it would play a positive role in interpreting this mysterious Tibetan drug.


2021 ◽  
Author(s):  
Cecilia Amonte ◽  
María Asensio-Ramos ◽  
Gladys V. Melián ◽  
Nemesio M. Pérez ◽  
Eleazar Padrón ◽  
...  

<p>The oceanic active volcanic island of Tenerife (2034 km<sup>2</sup>) is the largest of the Canarian archipelago. There are more than 1,000 galleries (horizontal drillings) in the island, which are used for groundwater exploitation and allow reaching the aquifer at different depths and elevations. During a two-year period (July 2016 to July 2018), a hydrogeochemical study was carried out in two galleries on Tenerife (Fuente del Valle and San Fernando) for volcanic monitoring purposes with weekly sampling. Physicochemical parameter of water, such us temperature (ºC), pH and electrical conductivity (E.C., µS·cm<sup>-1</sup>), were measured in-situ at each sampling point and chemical/isotopic composition of the water determined later in the laboratory.</p><p>Temperature values showed mean values of 28.1 ºC and 19.0 ºC for Fuente del Valle and San Fernando galleries, respectively. According to the average pH values, which were 6.30 for Fuente del Valle and 7.13 for San Fernando, and based on the chemical composition, both galleries are sodium-bicarbonate (Na-HCO<sub>3</sub>) type. E.C. values in both galleries presented high ranges, with mean values of 975 and 1648 µS·cm<sup>-1</sup> for Fuente del Valle and San Fernando, respectively. The total alkalinity mean value of groundwater from Fuente del Valle gallery was 11.3 mEq·L<sup>-1</sup> HCO<sub>3</sub><sup>-</sup>, while that from San Fernando was 17.3 mEq·L<sup>-1</sup> HCO<sub>3</sub><sup>-</sup>. The SO<sub>4</sub><sup>2-</sup>/Cl molar ratio was 0.59 and 3.4 for the samples from Fuente del Valle and San Fernando galleries, respectively.</p><p>The δ<sup>18</sup>O and δD isotopic analyses showed a meteoric origin of groundwaters, with mean values of -6.2‰ and -26‰ vs. VSMOW for Fuente del Valle and -6.2‰ and -21 ‰ vs. VSMOW for San Fernando. The isotopic data showed a strong interaction with endogenous gases such as CO<sub>2</sub>, H<sub>2</sub>S, H<sub>2</sub>, etc. Regarding the isotopic composition of total dissolved carbon species, expressed as δ<sup>13</sup>C<sub>TDIC</sub>, average values of -0.17‰ and 0.26‰ were obtained for Fuente del Valle and San Fernando galleries, respectively. These results show an endogenous origin CO<sub>2</sub> signature, heavier for Fuente del Valle gallery groundwater compared to that of San Fernando.</p><p>Groundwater physicochemical parameters exhibited stable values throughout the study period, while significant temporal variations were observed in the total alkalinity, SO<sub>4</sub><sup>2-</sup>/Cl<sup>-</sup> molar ratio, δ<sup>18</sup>O and δD. Changes in isotopic ratios coincided with variations observed in the alkalinity and the SO<sub>4</sub><sup>2-</sup>/Cl<sup>-</sup> molar ratio. On October 2, 2016, a seismic swarm of long-period events was recorded on Tenerife followed by a general increase of the seismic activity in and around the island. A correlation was observed between some hydrogeochemical parameters in the groundwaters of the galleries, related to observed changes of the seismic activity. This study demonstrates the suitability of monitoring the chemical and isotopic composition of groundwater from Fuente del Valle and San Fernando galleries, as they are sensitive to changes in volcanic activity on Tenerife island. The study of groundwaters associated to a volcanic system can provide information about the magmatic gas input in the aquifer, modelling how the groundwaters flow through the edifice, and offer important geochemical information that could herald a future eruption.</p>


2020 ◽  
Vol 2020 ◽  
pp. 1-9
Author(s):  
Yun-Long Guo ◽  
Yang Wang ◽  
Yi-Lin Zhao ◽  
Xiu-Ying Xu ◽  
Hao Zhang ◽  
...  

Ultrahigh-performance liquid chromatography Quadrupole-Orbitrap tandem mass spectrometry (UHPLC-Q-Orbitrap-MS/MS) was used to compare the composition of ginsenosides in white ginseng (WG) and extruded white ginseng (EWG). A total of 45 saponins, including original neutral ginsenosides, malonyl-ginsenosides, and chemical transformation of ginsenosides, were successfully identified in both WG and EWG. Multivariate statistical analyses including supervised orthogonal partial least squared discrimination analysis (OPLS-DA) and hierarchical clustering analysis (HCA) were used to analyze components of white ginseng before and after extrusion. As a result, three ginsenosides (malonyl (M)-Rb1, M-Rb2, and M-Rc) were found to be increased in WG, while three ginsenosides (Rb2, Rc, and Rg1) were elevated in EWG. In the OPLS-DA S-plot, the different compositions of ginsenoside that were distinguished between WG and EWG were screened out. Experimental results indicate that the UHPLC-Q-Orbitrap-MS/MS is a useful tool to characterize variations of ginsenosides in WG and EWG.


Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2136 ◽  
Author(s):  
Patrycja Garbacz ◽  
Marek Wesolowski

Co-crystals have garnered increasing interest in recent years as a beneficial approach to improving the solubility of poorly water soluble active pharmaceutical ingredients (APIs). However, their preparation is a challenge that requires a simple approach towards co-crystal detection. The objective of this work was, therefore, to verify to what extent a multivariate statistical approach such as principal component analysis (PCA) and cluster analysis (CA) can be used as a supporting tool for detecting co-crystal formation. As model samples, physical mixtures and co-crystals of indomethacin with saccharin and furosemide with p-aminobenzoic acid were prepared at API/co-former molar ratios 1:1, 2:1 and 1:2. Data acquired from DSC curves and FTIR and Raman spectroscopies were used for CA and PCA calculations. The results obtained revealed that the application of physical mixtures as reference samples allows a deeper insight into co-crystallization than is possible with the use of API and co-former or API and co-former with physical mixtures. Thus, multivariate matrix for PCA and CA calculations consisting of physical mixtures and potential co-crystals could be considered as the most profitable and reliable way to reflect changes in samples after co-crystallization. Moreover, complementary interpretation of results obtained using DSC, FTIR and Raman techniques is most beneficial.


2020 ◽  
Vol 2020 ◽  
pp. 1-8
Author(s):  
Nguyen Thi Thoa ◽  
Nguyen Hai Dang ◽  
Do Hoang Giang ◽  
Nguyen Thi Thu Minh ◽  
Nguyen Tien Dat

A precise HPLC-DAD-based quantification together with the metabolomics statistical method was developed to distinguish and control the quality of Fallopia multiflora, a popular medicinal material in Vietnam. Multivariate statistical methods such as hierarchical clustering analysis and principal component analysis were utilized to compare and discriminate six natural and twelve commercial samples. 2,3,4′,5-Tetrahydroxystilbene 2-O-β-D-glucopyranoside (THSG) (1), emodin (4), and the new compound 6-hydroxymusizin 8-O-α-D-apiofuranosyl-(1⟶6)-β-D-glucopyranoside (5) could be considered as important markers for classification of F. multiflora. Furthermore, seven phenolics were quantified that the variation in the contents of selected metabolites revealed the differences in the quality of natural and commercial samples. Recovery of the compounds from the analytes was more than 98%, while the limits of detection (LOD) and the limits of quantitation (LOQ) ranged from 0.5 to 6.6 μg/ml and 1.5 to 19.8 μg/ml, respectively. The linearity, LOD, LOQ, precision, and accuracy satisfied the criteria FDA guidance on bioanalytical methods. Overall, this method is a promising tool for discrimination and quality assurance of F. multiflora products.


2000 ◽  
Vol 72 (8) ◽  
pp. 1453-1470 ◽  
Author(s):  
Douglas M. Templeton ◽  
Freek Ariese ◽  
Rita Cornelis ◽  
Lars-Göran Danielsson ◽  
Herbert Muntau ◽  
...  

This paper presents definitions of concepts related to speciation of elements, more particularly speciation analysis and chemical species. Fractionation is distinguished from speciation analysis, and a general outline of fractionation procedures is given. We propose a categorization of species according to isotopic composition of the element, its oxidation and electronic states, and its complex and molecular structure. Examples are given of methodological approaches used for speciation analysis. A synopsis of the methodology of dynamic speciation analysis is also presented.


2013 ◽  
Vol 11 (1) ◽  
pp. 85-99
Author(s):  
Polina Blagojevic ◽  
Niko Radulovic

It was recently confirmed that relative abundances of m/z values of the average mass scan of the total GC chromatograms (AMS) are suitable variables for multivariate statistical comparison (MVA) of essential oils. These are even more applicable, reliable and faster than the traditionally used variables-percentages (peak areas) of individual oil constituents. Herein, we have explored if AMS-derived variables are appropriate for MVA comparison of plant solvent extract compositional data. To achieve this, average mass scans of the total GC chromatograms and chemical compositions (relative percentages) of eight diethyl ether extracts (six different species; samples were analyzed using GC-FID and GC-MS; data from the literature) were separately compared using two MVA methods: agglomerative hierarchical clustering analysis and principal component analysis. The obtained results strongly suggest that MVA of complex volatile mixtures (GC-MS analyzable fractions of plant solvent extracts), using the corresponding AMS, could be considered as a promising time saving tool for easy and reliable comparison purposes. The AMS approach gives comparable or even better results than the traditional method.


2015 ◽  
Vol 738-739 ◽  
pp. 564-568
Author(s):  
Shu Pei Zhang ◽  
Wei Zhang

The typical fragment screening is one of the key links in the construction driving cycle. This problem is widely adopted Duration intercept method and clustering analysis method. Both methods are subjective,and the requirements for data of working conditions is huge. Aimed at these shortages, Using multivariate statistical theory discriminate analysis method, differentiate and classify the condition data. Basing on the statistical analysis of condition data, establish the discriminate function. With a city as example, Driving Cycle is established. Based on the discriminate analysis, classify the driving data. The effectiveness of the driving cycle is confirmed. The result of comparing discriminate analysis and traditional method shows that the driving cycle based on discriminate analysis can accurately reflect the characteristics of different kinds of driving conditions, and the data demand is reduced, meanwhile, the data acquisition test is simpler, the cost of establishing a driving cycle is cut, and development cycle is reduced.


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