scholarly journals ACD/Structure Elucidator: 20 Years in the History of Development

Molecules ◽  
2021 ◽  
Vol 26 (21) ◽  
pp. 6623
Author(s):  
Mikhail Elyashberg ◽  
Antony Williams
Keyword(s):  
Primary Data ◽  
Computer Assisted ◽  
Complex Structures ◽  
History Of Development ◽  
Case System ◽  
Software Product ◽  
High Resolution Nmr ◽  
History Of ◽  
Assisted Analysis ◽  
Computer Assisted Structure Elucidation

The first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy. The incredible leaps in both areas of technology could not have been envisaged at that time, but both have enabled CASE expert systems to achieve performance levels that in their present state can outperform many scientists in terms of speed to solution. The computer-assisted analysis of enormous matrices of data exemplified 1D and 2D high-resolution NMR spectroscopy datasets can easily solve what just a few years ago would have been deemed to be complex structures. While not a panacea, the application of such tools can provide support to even the most skilled spectroscopist. By this point the structures of a great number of molecular skeletons, including hundreds of complex natural products, have been elucidated using such programs. At this juncture, the expert system ACD/Structure Elucidator is likely the most advanced CASE system available and, being a commercial software product, is installed and used in many organizations. This article will provide an overview of the research and development required to pursue the lofty goals set almost two decades ago to facilitate highly automated approaches to solving complex structures from analytical spectroscopy data, using NMR as the primary data-type.

scholarly journals Reflections on the History of Computer-Assisted Music Analysis II: The 1960s

2006 ◽  
Vol 42 (1) ◽  
pp. 5-24
Author(s):  
Nico Schüler
Keyword(s):  
Music Analysis ◽  
Computer Assisted ◽  
History Of ◽  
The 1960S ◽  
Assisted Analysis

This article, the second in a series of articles on the history of computer-assisted music analysis, focuses on developments of computer-assisted music analysis during the 1960s. While the most trendsetting approaches and publications are being discussed, this article points out that at least up to the end of the 1960s, computer-assisted analysis of style was anything but comprehensive, interpersonal, and rich in musical insight. Nevertheless, the wealth of attempts to analyze music with the help of computers during the 1960s provided the foundation for the deeper approaches to computer-assisted music analysis of the following decades.

scholarly journals Review on Chemical Graph Theory and Its Application in Computer-Assisted Structure Elucidation

2021 ◽  
Author(s):  
Mehmet Aziz Yirik ◽  
Kumsal Ecem Colpan ◽  
Saskia Schmidt ◽  
Maria Sorokina ◽  
Christoph Steinbeck
Keyword(s):  
Graph Theory ◽  
Data Structures ◽  
Computer Assisted ◽  
Structure Property ◽  
Chemical Graph ◽  
Chemical Structures ◽  
Chemical Graph Theory ◽  
Structure Activity ◽  
History Of ◽  
Computer Assisted Structure Elucidation

The chemical graph theory is a subfield of mathematical chemistry which applies classic graph theory to chemical entities and phenomena. Chemical graphs are main data structures to represent chemical structures in cheminformatics. Computable properties of graphs lay the foundation for (quantitative) structure activity and structure property predictions - a core discipline of cheminformatics. It has a historic relevance for natural sciences, such as chemistry, biochemistry and biology, and is in the heart of modern disciplines, such as cheminformatics and bioinformatics. This review first covers the history of chemical graph theory, then provides an overview of its various techniques and applications for CASE, and finally summarises modern tools using chemical graph theory for CASE.

Computer-Assisted Analysis of Multi-Color Confocal Microscopic Datasets: Automated Light Microscopic Discrimination of Synaptic Relationships

1996 ◽  
Vol 54 ◽  
pp. 284-285
Author(s):  
M Wessendorf ◽  
A Beuning ◽  
D Cameron ◽  
J Williams ◽  
C Knox
Keyword(s):  
Nerve Fibers ◽  
Confocal Scanning Laser Microscopy ◽  
Computer Assisted ◽  
Nerve Terminals ◽  
Neuronal Somata ◽  
Scanning Laser Microscopy ◽  
Confocal Scanning ◽  
Entire Cell ◽  
Confocal Scanning Laser ◽  
Assisted Analysis

Multi-color confocal scanning-laser microscopy (CSLM) allows examination of the relationships between neuronal somata and the nerve fibers surrounding them at sub-micron resolution in x,y, and z. Given these properties, it should be possible to use multi-color CSLM to identify relationships that might be synapses and eliminate those that are clearly too distant to be synapses. In previous studies of this type, pairs of images (e.g., red and green images for tissue stained with rhodamine and fluorescein) have been merged and examined for nerve terminals that appose a stained cell (see, for instance, Mason et al.). The above method suffers from two disadvantages, though. First, although it is possible to recognize appositions in which the varicosity abuts the cell in the x or y axes, it is more difficult to recognize them if the apposition is oriented at all in the z-axis—e.g., if the varicosity lies above or below the neuron rather than next to it. Second, using this method to identify potential appositions over an entire cell is time-consuming and tedious.

Global Development

2019 ◽  
Author(s):  
Sara Lorenzini
Keyword(s):  
Cold War ◽  
International Organizations ◽  
Development Aid ◽  
Global Perspective ◽  
Modern World ◽  
Development Projects ◽  
Berlin Wall ◽  
History Of Development ◽  
History Of ◽  
The Cold War

In the Cold War, “development” was a catchphrase that came to signify progress, modernity, and economic growth. Development aid was closely aligned with the security concerns of the great powers, for whom infrastructure and development projects were ideological tools for conquering hearts and minds around the globe, from Europe and Africa to Asia and Latin America. This book provides a global history of development, drawing on a wealth of archival evidence to offer a panoramic and multifaceted portrait of a Cold War phenomenon that transformed the modern world. Taking readers from the aftermath of the Second World War to the tearing down of the Berlin Wall, the book shows how development projects altered local realities, transnational interactions, and even ideas about development itself. The book shines new light on the international organizations behind these projects—examining their strategies and priorities and assessing the actual results on the ground—and it also gives voice to the recipients of development aid. It shows how the Cold War shaped the global ambitions of development on both sides of the Iron Curtain, and how international organizations promoted an unrealistically harmonious vision of development that did not reflect local and international differences. The book presents a global perspective on Cold War development, demonstrating how its impacts are still being felt today.

PERKEMBANGANKAWASAN PECINAN SEMARANG

2017 ◽  
Vol 10 (6) ◽  
pp. 361
Author(s):  
Monica Latu Melati ◽  
Ariadne Kristia Nataya ◽  
Alfonsus Arianto Wibowo
Keyword(s):  
Urban Form ◽  
Secondary Data ◽  
Primary Data ◽  
Physical Factors ◽  
Review Analysis ◽  
Urban Heritage ◽  
Observation Area ◽  
Cultural Artefact ◽  
History Of ◽  
Special District

Abstract:Semarang Chinatown  is a special  district in Semarang City  known with its chineese culture, where chineese citizen of Semarang have been living  for centuries. The sustained chineese culture in this area makes Semarang Chinatwon as an urban heritage and cultural artefact in Semarang City. The aims for this paper are to investigate the factors shaping Chinatown Semarang, the development of Chinatown Semarang from time  to time, the urban form elements in Semarang Chinatown, and the correlation between morphological components of Semarang Chinatown. This writing use some review methods, first theoritical overview to get secondary data about physical or non-physical factors forming city, second observation area such as collecting photos and interviewing to get primary data. Data review analysis use qualitative data analysis which is configure with the problems and aims that have been appointed.Keywords:elements of urban form, morphological components, history of Semarang ChinatownAbstrak: Kawasan Pecinan Semarang adalah sebuah kawasan di kota Semarang yang sangat kental dengan budaya Tionghoa. Di sinilah warga keturunan Tionghoa sejak berabad-abad silam menetap di Semarang. Adanya budaya Tionghoa yang masih sangat terjaga menjadikan Kawasan Pecinan Semarang ini sebagai kawasan urban heritage dan artefact budaya di kota Semarang. Tujuan penulisan adalah untuk menemukan faktor pembentuk Kawasan Pecinan Semarang, mengetahui perkembangan Kawasan Pecinan Semarang dari masa ke masa, mengetahui pola bentuk dan elemen kawasan pada Kawasan Pecinan Semarang, serta mengetahui kaitan antara faktor pembentuk kawasan terhadap perkembangan Kawasan Pecinan Semarang. Penulisan ini menggunakan metode kajian berupa tinjauan teori untuk memperoleh data sekunder mengenai faktor-faktor pembentuk kota baik secara fisik maupun non fisik, serta observasi lapangan berupa pengumpulan foto yang dilengkapi dengan wawancara untuk memperoleh data primer. Analisis data kajian dilakukan dengan menggunakan analisis data kualitatif yang disesuaikan dengan permasalahan dan tujuan yang telah ditetapkan.Kata kunci:Elemen Kawasan, Faktor Pembentuk Kawasan, PerkembanganSejarah Kawasan Pecinan Semarang

Assessment criteria for aggregate social welfare

2020 ◽  
Vol 19 (12) ◽  
pp. 2358-2371
Author(s):  
S.A. Moskal'onov
Keyword(s):  
Social Welfare ◽  
Mathematical Analysis ◽  
Exchange Economy ◽  
Assessment Criteria ◽  
Impossibility Theorem ◽  
New Approaches ◽  
History Of Development ◽  
Arrow's Impossibility Theorem ◽  
History Of

Subject. The article addresses the history of development and provides the criticism of existing criteria for aggregate social welfare (on the simple exchange economy (the Edgeworth box) case). Objectives. The purpose is to develop a unique classification of criteria to assess the aggregate social welfare. Methods. The study draws on methods of logical and mathematical analysis. Results. The paper considers strong, strict and weak versions of the Pareto, Kaldor, Hicks, Scitovsky, and Samuelson criteria, introduces the notion of equivalence and constructs orderings by Pareto, Kaldor, Hicks, Scitovsky, and Samuelson. The Pareto and Samuelson's criteria are transitive, however, not complete. The Kaldor, Hicks, Scitovsky citeria are not transitive in the general case. Conclusions. The lack of an ideal social welfare criterion is the consequence of the Arrow’s Impossibility Theorem, and of the group of impossibility theorems in economics. It is necessary to develop new approaches to the assessment of aggregate welfare.

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