搜索结果：Journal of analytical methods in chemistry

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Using three years of the Journal Citation Reports (2011, 2012, and 2013), indicators of transitions in 2012 (between 2011 and 2013) are studied using methodologies based on entropy statistics. Changes can be indicated at the level of journals using the margin totals of entropy production along the row or column vectors, but also at the level of links among journals by importing the transition matrices into network analysis and visualization programs (and using community-finding algorithms). Seventy-four journals are flagged in terms of discontinuous changes in their citations; but 3,114 journals are involved in "hot" links. Most of these links are embedded in a main component; 78 clusters (containing 172 journals) are flagged as potential "hot spots" emerging at the network level. An additional finding is that PLoS ONE introduced a new communication dynamics into the database. The limitations of the methodology are elaborated using an example. The results of the study indicate where developments in the citation dynamics can be considered as significantly unexpected. This can be used as heuristic information; but what a "hot spot" in terms of the entropy statistics of aggregated cit

An exploratory, descriptive analysis is presented of the national orientation of scientific, scholarly journals as reflected in the affiliations of publishing or citing authors. It calculates for journals covered in Scopus an Index of National Orientation (INO), and analyses the distribution of INO values across disciplines and countries, and the correlation between INO values and journal impact factors. The study did not find solid evidence that journal impact factors are good measures of journal internationality in terms of the geographical distribution of publishing or citing authors, as the relationship between a journal's national orientation and its citation impact is found to be inverse U-shaped. In addition, journals publishing in English are not necessarily internationally oriented in terms of the affiliations of publishing or citing authors; in social sciences and humanities also USA has their nationally oriented literatures. The paper examines the extent to which nationally oriented journals entering Scopus in earlier years, have become in recent years more international. It is found that in the study set about 40 per cent of such journals does reveal traces of internati

There is an overall perception of increased interdisciplinarity in science, but this is difficult to confirm quantitatively owing to the lack of adequate methods to evaluate subjective phenomena. This is no different from the difficulties in establishing quantitative relationships in human and social sciences. In this paper we quantified the interdisciplinarity of scientific journals and science fields by using an entropy measurement based on the diversity of the subject categories of journals citing a specific journal. The methodology consisted in building citation networks using the Journal Citation Reports database, in which the nodes were journals and edges were established based on citations among journals. The overall network for the 11-year period (1999-2009) studied was small-world and scale free with regard to the in-strength. Upon visualizing the network topology an overall structure of the various science fields could be inferred, especially their interconnections. We confirmed quantitatively that science fields are becoming increasingly interdisciplinary, with the degree of interdisplinarity (i.e. entropy) correlating strongly with the in-strength of journals and with t

This study examines the social media uptake of scientific journals on two different platforms - X and WeChat - by comparing the adoption of X among journals indexed in the Science Citation Index-Expanded (SCIE) with the adoption of WeChat among journals indexed in the Chinese Science Citation Database (CSCD). The findings reveal substantial differences in platform adoption and user engagement, shaped by local contexts. While only 22.7% of SCIE journals maintain an X account, 84.4% of CSCD journals have a WeChat official account. Journals in Life Sciences & Biomedicine lead in uptake on both platforms, whereas those in Technology and Physical Sciences show high WeChat uptake but comparatively lower presence on X. User engagement on both platforms is dominated by low-effort interactions rather than more conversational behaviors. Correlation analyses indicate weak-to-moderate relationships between bibliometric indicators and social media metrics, confirming that online engagement reflects a distinct dimension of journal impact, whether on an international or a local platform. These findings underscore the need for broader social media metric frameworks that incorporate locally dom

Using the referencing patterns in articles in Cognitive Science over three decades, we analyze the knowledge base of this literature in terms of its changing disciplinary composition. Three periods are distinguished: (1) construction of the interdisciplinary space in the 1980s; (2) development of an interdisciplinary orientation in the 1990s; (3) reintegration into "cognitive psychology" in the 2000s. The fluidity and fuzziness of the interdisciplinary delineations in the different visualizations can be reduced and clarified using factor analysis. We also explore newly available routines ("CorText") to analyze this development in terms of "tubes" using an alluvial map, and compare the results with an animation (using "visone"). The historical specificity of this development can be compared with the development of "artificial intelligence" into an integrated specialty during this same period. "Interdisciplinarity" should be defined differently at the level of journals and of specialties.

The spatial distribution of the chemical reservoirs in protoplanetary disks is key to elucidate the composition of planets, especially habitable ones. However, the partitioning of the main elements among the refractory and volatile phases is still elusive. Key parameters such as the carbon-to-oxygen C/O elemental ratio and the ionization fraction remain poorly constrained, with the latter potentially orders of magnitude lower than in the interstellar medium. Moreover, the thermal structure of the gas is also poorly known, despite its deep influence on gas-phase chemistry. In this context, ortho-to-para ratios could provide selective and sensitive probes. Recent ALMA observations have measured the spatially resolved column density of ortho-and para-H2CO in the transition disk orbiting TW Hya and derived the radial profile of the ortho-to-para ratio. Yet, current disk models do not include the nuclear-spin-resolved chemistry required to interpret these observations. The present work aims to fill this gap, by combining a parametric disk physical model of TW Hya with the UGAN network, updated to include a comprehensive description of the nuclear-spin-resolved chemistry of formaldehyde.

We compare the network of aggregated journal-journal citation relations provided by the Journal Citation Reports (JCR) 2012 of the Science and Social Science Citation Indexes (SCI and SSCI) with similar data based on Scopus 2012. First, global maps were developed for the two sets separately; sets of documents can then be compared using overlays to both maps. Using fuzzy-string matching and ISSN numbers, we were able to match 10,524 journal names between the two sets; that is, 96.4% of the 10,936 journals contained in JCR or 51.2% of the 20,554 journals covered by Scopus. Network analysis was then pursued on the set of journals shared between the two databases and the two sets of unique journals. Citations among the shared journals are more comprehensively covered in JCR than Scopus, so the network in JCR is denser and more connected than in Scopus. The ranking of shared journals in terms of indegree (that is, numbers of citing journals) or total citations is similar in both databases overall (Spearman's \r{ho} > 0.97), but some individual journals rank very differently. Journals that are unique to Scopus seem to be less important--they are citing shared journals rather than bein

Dyads of journals related by citations can agglomerate into specialties through the mechanism of triadic closure. Using the Journal Citation Reports 2011, 2012, and 2013, we analyze triad formation as indicators of integration (specialty growth) and disintegration (restructuring). The strongest integration is found among the large journals that report on studies in different scientific specialties, such as PLoS ONE, Nature Communications, Nature, and Science. This tendency towards large-scale integration has not yet stabilized. Using the Islands algorithm, we also distinguish 51 local maxima of integration. We zoom into the cited articles that carry the integration for: (i) a new development within high-energy physics and (ii) an emerging interface between the journals Applied Mathematical Modeling and the International Journal of Advanced Manufacturing Technology. In the first case, integration is brought about by a specific communication reaching across specialty boundaries, whereas in the second, the dyad of journals indicates an emerging interface between specialties. These results suggest that integration picks up substantive developments at the specialty level. An advantage o

A number of journal classification systems have been developed in bibliometrics since the launch of the Citation Indices by the Institute of Scientific Information (ISI) in the 1960s. These systems are used to normalize citation counts with respect to field-specific citation patterns. The best known system is the so-called "Web-of-Science Subject Categories" (WCs). In other systems papers are classified by algorithmic solutions. Using the Journal Citation Reports 2014 of the Science Citation Index and the Social Science Citation Index (n of journals = 11,149), we examine options for developing a new system based on journal classifications into subject categories using aggregated journal-journal citation data. Combining routines in VOSviewer and Pajek, a tree-like classification is developed. At each level one can generate a map of science for all the journals subsumed under a category. Nine major fields are distinguished at the top level. Further decomposition of the social sciences is pursued for the sake of example with a focus on journals in information science (LIS) and science studies (STS). The new classification system improves on alternative options by avoiding the problem

Efficient chemical kinetic model inference and application in combustion are challenging due to large ODE systems and widely separated time scales. Machine learning techniques have been proposed to streamline these models, though strong nonlinearity and numerical stiffness combined with noisy data sources make their application challenging. Here, we introduce ChemKANs, a novel neural network framework with applications both in model inference and simulation acceleration for combustion chemistry. ChemKAN's novel structure augments the generic Kolmogorov Arnold Network Ordinary Differential Equations (KAN-ODEs) with knowledge of the information flow through the relevant kinetic and thermodynamic laws. This chemistry-specific structure combined with the expressivity and rapid neural scaling of the underlying KAN-ODE algorithm instills in ChemKANs a strong inductive bias, streamlined training, and higher accuracy predictions compared to standard benchmarks, while facilitating parameter sparsity through shared information across all inputs and outputs. In a model inference investigation, we benchmark the robustness of ChemKANs to sparse data containing up to 15% added noise, and superfl

Using "Analyze Results" at the Web of Science, one can directly generate overlays onto global journal maps of science. The maps are based on the 10,000+ journals contained in the Journal Citation Reports (JCR) of the Science and Social Science Citation Indices (2011). The disciplinary diversity of the retrieval is measured in terms of Rao-Stirling's "quadratic entropy." Since this indicator of interdisciplinarity is normalized between zero and one, the interdisciplinarity can be compared among document sets and across years, cited or citing. The colors used for the overlays are based on Blondel et al.'s (2008) community-finding algorithms operating on the relations journals included in JCRs. The results can be exported from VOSViewer with different options such as proportional labels, heat maps, or cluster density maps. The maps can also be web-started and/or animated (e.g., using PowerPoint). The "citing" dimension of the aggregated journal-journal citation matrix was found to provide a more comprehensive description than the matrix based on the cited archive. The relations between local and global maps and their different functions in studying the sciences in terms of journal lit

Rankings of scholarly journals based on citation data are often met with skepticism by the scientific community. Part of the skepticism is due to disparity between the common perception of journals' prestige and their ranking based on citation counts. A more serious concern is the inappropriate use of journal rankings to evaluate the scientific influence of authors. This paper focuses on analysis of the table of cross-citations among a selection of Statistics journals. Data are collected from the Web of Science database published by Thomson Reuters. Our results suggest that modelling the exchange of citations between journals is useful to highlight the most prestigious journals, but also that journal citation data are characterized by considerable heterogeneity, which needs to be properly summarized. Inferential conclusions require care in order to avoid potential over-interpretation of insignificant differences between journal ratings. Comparison with published ratings of institutions from the UK's Research Assessment Exercise shows strong correlation at aggregate level between assessed research quality and journal citation `export scores' within the discipline of Statistics.

Multimodal scientific reasoning remains a significant challenge for large language models (LLMs), particularly in chemistry, where problem-solving relies on symbolic diagrams, molecular structures, and structured visual data. Here, we systematically evaluate 40 proprietary and open-source multimodal LLMs, including GPT-5, o3, Gemini-2.5-Pro, and Qwen2.5-VL, on a curated benchmark of Olympiad-style chemistry questions drawn from over two decades of U.S. National Chemistry Olympiad (USNCO) exams. These questions require integrated visual and textual reasoning across diverse modalities. We find that many models struggle with modality fusion, where in some cases, removing the image even improves accuracy, indicating misalignment in vision-language integration. Chain-of-Thought prompting consistently enhances both accuracy and visual grounding, as demonstrated through ablation studies and occlusion-based interpretability. Our results reveal critical limitations in the scientific reasoning abilities of current MLLMs, providing actionable strategies for developing more robust and interpretable multimodal systems in chemistry. This work provides a timely benchmark for measuring progress in

We introduce a novel methodology for mapping academic institutions based on their journal publication profiles. We believe that journals in which researchers from academic institutions publish their works can be considered as useful identifiers for representing the relationships between these institutions and establishing comparisons. However, when academic journals are used for research output representation, distinctions must be introduced between them, based on their value as institution descriptors. This leads us to the use of journal weights attached to the institution identifiers. Since a journal in which researchers from a large proportion of institutions published their papers may be a bad indicator of similarity between two academic institutions, it seems reasonable to weight it in accordance with how frequently researchers from different institutions published their papers in this journal. Cluster analysis can then be applied to group the academic institutions, and dendrograms can be provided to illustrate groups of institutions following agglomerative hierarchical clustering. In order to test this methodology, we use a sample of Spanish universities as a case study. We f

We introduce ChemPro, a progressive benchmark with 4100 natural language question-answer pairs in Chemistry, across 4 coherent sections of difficulty designed to assess the proficiency of Large Language Models (LLMs) in a broad spectrum of general chemistry topics. We include Multiple Choice Questions and Numerical Questions spread across fine-grained information recall, long-horizon reasoning, multi-concept questions, problem-solving with nuanced articulation, and straightforward questions in a balanced ratio, effectively covering Bio-Chemistry, Inorganic-Chemistry, Organic-Chemistry and Physical-Chemistry. ChemPro is carefully designed analogous to a student's academic evaluation for basic to high-school chemistry. A gradual increase in the question difficulty rigorously tests the ability of LLMs to progress from solving basic problems to solving more sophisticated challenges. We evaluate 45+7 state-of-the-art LLMs, spanning both open-source and proprietary variants, and our analysis reveals that while LLMs perform well on basic chemistry questions, their accuracy declines with different types and levels of complexity. These findings highlight the critical limitations of LLMs in

Overlay journals are characterised by their articles being published on open access repositories, often already starting in their initial preprint form as a prerequisite for submission to the journal prior to initiating the peer-review process. In this study we aimed to identify currently active overlay journals and examine their characteristics. We utilised an explorative web search and contacted key service providers for additional information. The final sample consisted of 34 overlay journals. While the results show that new overlay journals have been actively established within recent years, the current presence of overlay journals remains diminutive compared to the overall number of open access journals. Most overlay journals publish articles in natural sciences, mathematics or computer sciences, and are commonly published by groups of academics rather than formal organisations. They may also rank highly within the traditional journal citation metrics. None of the investigated journals required fees from authors, which is likely related to the cost-effective aspects of the overlay publishing model. Both the growth in adoption of open access preprint repositories and researcher

We have investigated the dynamics of water confined in mesostructured porous silicas (SBA-15, MCM-41) and four periodic mesoporous organosilicas (PMOs) by dielectric relaxation spectroscopy. The influence of water-surface interaction has been controlled by the carefully designed surface chemistry of PMOs that involved organic bridges connecting silica moieties with different repetition lengths, hydrophilicity and H-bonding capability. Relaxation processes attributed to the rotational motions of non-freezable water located in the vicinity of the pore surface were studied in the temperature range from 140 K to 225 K. Two distinct situations were achieved depending on the hydration level: at low relative humidity (33% RH), water formed a non-freezable layer adsorbed on the pore surface. At 75% RH, water formed an interfacial liquid layer sandwiched between the pore surface and the ice crystallized in the pore center. In the two cases, the study revealed different water dynamics and different dependence on the surface chemistry. We infer that these findings illustrate the respective importance of water-water and water-surface interactions in determining the dynamics of the interfacial