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.
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.
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
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
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
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 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
Using the Scopus dataset (1996-2007) a grand matrix of aggregated journal-journal citations was constructed. This matrix can be compared in terms of the network structures with the matrix contained in the Journal Citation Reports (JCR) of the Institute of Scientific Information (ISI). Since the Scopus database contains a larger number of journals and covers also the humanities, one would expect richer maps. However, the matrix is in this case sparser than in the case of the ISI data. This is due to (i) the larger number of journals covered by Scopus and (ii) the historical record of citations older than ten years contained in the ISI database. When the data is highly structured, as in the case of large journals, the maps are comparable, although one may have to vary a threshold (because of the differences in densities). In the case of interdisciplinary journals and journals in the social sciences and humanities, the new database does not add a lot to what is possible with the ISI databases.
Observational constraints provided by high resolution and high sensitivity observations of external galaxies made in the millimeter and submillimeter range have started to put on a firm ground the study of extragalactic chemistry of molecular gas. In particular, the availability of multi-species and multi-line surveys of nearby galaxies is central to the interpretation of existent and forthcoming millimeter observations of the high redshift universe. Probing the physical and chemical status of molecular gas in starbursts and active galaxies (AGN) requires the use of specific tracers of the relevant energetic phenomena that are known to be at play in these galaxies: large-scale shocks, strong UV fields, cosmic rays and X-rays. We present below the first results of an ongoing survey, allying the IRAM 30m telescope with the Plateau de Bure interferometer(PdBI), devoted to study the chemistry of molecular gas in a sample of starbursts and AGN of the local universe. These observations highlight the existence of a strong chemical differentiation in the molecular disks of starbursts and AGN.
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
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
To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemToolAgent, an enhanced chemistry agent over ChemCrow, and conduct a comprehensive evaluation of its performance on both specialized chemistry tasks and general chemistry questions. Surprisingly, ChemToolAgent does not consistently outperform its base LLMs without tools. Our error analysis with a chemistry expert suggests that: For specialized chemistry tasks, such as synthesis prediction, we should augment agents with specialized tools; however, for general chemistry questions like those in exams, agents' ability to reason correctly with chemistry knowledge matters more, and tool augmentation does not always help.
The past decade has led to significant improvements in our understanding of the physical structure of the molecular cores of cold dark clouds. Observational efforts, in combination with improved knowledge of cloud structure, now provide clear evidence that the chemistry of dark clouds is dominated by the depletion of gaseous species onto grain surfaces. We outline the basis of these observational efforts and show how the abundance determinations have moved beyond single point analyses to the derivation of abundance profiles. We discuss the basic physics of the interaction between molecules and grain surfaces and show that when physics is coupled into a chemical model there is excellent agreement, for a limited set of species, between theory and observations. We discuss our improved understanding of cloud chemistry can be used as a new tool for studies of the formation of stars and planetary systems.
The evolution of Turkish Journal of Chemistry (Turk J. Chem) Hirsch index (h-index) over the period 1995-2005 is studied and determined in the case of the self and without self-citations. It is seen that the effect of Hirsch index of Turk J. Chem has a highly positive trend during the last five years. It proves that Turk J. Chem is improving itself both in quantity and quality since h-index reflects peer review, and peer review reflects research quality of a journal.
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
This paper introduces the Unique Citing Documents Journal Impact Factor(Uniq-JIF) as a supplement to the traditional Journal Impact Factor(JIF). The Uniq-JIF counts each citing document only once, aiming to reduce the effects of citation manipulations. Analysis of 2023 Journal Citation Reports data shows that for most journals, the Uniq-JIF is less than 20% lower than the JIF, though some journals show a drop of over 75%. The Uniq-JIF also highlights significant reductions for journals suppressed due to citation issues, indicating its effectiveness in identifying problematic journals. The Uniq-JIF offers a more nuanced view of a journal's influence and can help reveal journals needing further scrutiny.
Interdisciplinary research is critical for innovation and addressing complex societal issues. We characterise the interdisciplinary knowledge structure of PubMed research articles in medicine as correlation networks of medical concepts and compare the interdisciplinarity of articles between high-ranking (impactful) and less high-ranking (less impactful) medical journals. We found that impactful medical journals tend to publish research that are less interdisciplinary than less impactful journals. Observing that they bridge distant knowledge clusters in the networks, we find that cancer-related research can be seen as one of the main drivers of interdisciplinarity in medical science. Using signed difference networks, we also investigate the clustering of deviations between high and low impact journal correlation networks. We generally find a mild tendency for strong link differences to be adjacent. Furthermore, we find topic clusters of deviations that shift over time. In contrast, topic clusters in the original networks are static over time and can be seen as the core knowledge structure in medicine. Overall, journals and policymakers should encourage initiatives to accommodate int
Activity cliff prediction - identifying positions where small structural changes cause large potency shifts - has been a persistent challenge in computational medicinal chemistry. This work focuses on a parsimonious definition: which small modifications, at which positions, confer the highest probability of an outcome change. Position-level sensitivity is calculated using 25 million matched molecular pairs from 50 ChEMBL targets across six protein families, revealing that two questions have fundamentally different answers. "Which positions vary most?" is answered by scaffold size alone (NDCG@3 = 0.966), requiring no machine learning. "Which are true activity cliffs?" - where small modifications cause disproportionately large effects, as captured by SALI normalization - requires an 11-feature model with 3D pharmacophore context (NDCG@3 = 0.910 vs. 0.839 random), generalizing across all six protein families, novel scaffolds (0.913), and temporal splits (0.878). The model identifies the cliff-prone position first 53% of the time (vs. 27% random - 2x lift), reducing positions a chemist must explore from 3.1 to 2.1 - a 31% reduction in first-round experiments. Predicting which modificat
Using Scopus data, we construct a global map of science based on aggregated journal-journal citations from 1996-2012 (N of journals = 20,554). This base map enables users to overlay downloads from Scopus interactively. Using a single year (e.g., 2012), results can be compared with mappings based on the Journal Citation Reports at the Web-of-Science (N = 10,936). The Scopus maps are more detailed at both the local and global levels because of their greater coverage, including, for example, the arts and humanities. The base maps can be interactively overlaid with journal distributions in sets downloaded from Scopus, for example, for the purpose of portfolio analysis. Rao-Stirling diversity can be used as a measure of interdisciplinarity in the sets under study. Maps at the global and the local level, however, can be very different because of the different levels of aggregation involved. Two journals, for example, can both belong to the humanities in the global map, but participate in different specialty structures locally. The base map and interactive tools are available online (with instructions) at http://www.leydesdorff.net/scopus_ovl.
Publication patterns of 79 forest scientists awarded major international forestry prizes during 1990-2010 were compared with the journal classification and ranking promoted as part of the 'Excellence in Research for Australia' (ERA) by the Australian Research Council. The data revealed that these scientists exhibited an elite publication performance during the decade before and two decades following their first major award. An analysis of their 1703 articles in 431 journals revealed substantial differences between the journal choices of these elite scientists and the ERA classification and ranking of journals. Implications from these findings are that additional cross-classifications should be added for many journals, and there should be an adjustment to the ranking of several journals relevant to the ERA Field of Research classified as 0705 Forestry Sciences.