Search

Background: The present study comprises the second part of a new theory related to honey authentication based on the implementation of the honey code and the use of chemometrics. Methods: One hundred and fifty-one honey samples of seven different botanical origins (chestnut, citrus, clover, eucalyptus, fir, pine, and thyme) and from five different countries (Egypt, Greece, Morocco, Portugal, and Spain) were subjected to analysis of mass spectrometry (GC-MS) in combination with headspace solid-phase microextraction (HS-SPME). Results: Results showed that 94 volatile compounds were identified and then semi-quantified. The most dominant classes of compounds were acids, alcohols, aldehydes, esters, ethers, phenolic volatiles, terpenoids, norisoprenoids, and hydrocarbons. The application of classification and dimension reduction statistical techniques to semi-quantified data of volatiles showed that honey samples could be distinguished effectively according to both botanical origin and the honey code (p &lt, 0.05), with the use of hexanoic acid ethyl ester, heptanoic acid ethyl ester, octanoic acid ethyl ester, nonanoic acid ethyl ester, decanoic acid ethyl ester, dodecanoic acid ethyl ester, tetradecanoic acid ethyl ester, hexadecanoic acid ethyl ester, octanal, nonanal, decanal, lilac aldehyde C (isomer III), lilac aldehyde D (isomer IV), benzeneacetaldehyde, alpha-isophorone, 4-ketoisophorone, 2-hydroxyisophorone, geranyl acetone, 6-methyl-5-hepten-2-one, 1-(2-furanyl)-ethanone, octanol, decanol, nonanoic acid, pentanoic acid, 5-methyl-2-phenyl-hexenal, benzeneacetonitrile, nonane, and 5-methyl-4-nonene. Conclusions: New amendments in honey authentication and data handling procedures based on hierarchical classification strategies (HCSs) are exhaustively documented in the present study, supporting and flourishing the state of the art.

Tuberculosis (TB) is a serious public health problem because of its continued dissemination. The necessity of new and effective drugs is evident for better TB control and, to achieve this goal the key enzyme beta-ketoacyl synthase (EC 2.3.1.41) has been selected, due to its action on the synthesis of mycolic acids, and essential step to the survival of the microorganism. So, this study aimed to identify new molecular entities capable of interacting with beta-ketoacyl synthase, using virtual screening approaches. For virtual screening DOCK 6.5 program and ZINC data bank fragments has been used. After ranking the compounds by number, the top 100 structures were analyzed with the SOM algorithm available in AuPosSOM server. Intermolecular interactions resulting from the groupings generated by AuPosSOM were analyzed, and with that, new chemical entities were proposed. The theoretical affinity of these new compounds was tested against the enzyme under study. The results showed that the fragment ZINC51860757 got better affinity for the enzyme and the theoretical molecule LMM7, obtained from structural modification of the original fragment, obtained energy gain and kept the standard intermolecular interactions. Based on the strategy based on the target structure, virtual screening enable to test the putative activity before the compound is subjected to in vitro assays, allowing a greater planning and targeting, it can greatly reduce the cost and time employed in new drug research.

This data bank is the result of systematic experiments on nuclear track etching, fission fragment track annealing, and radiation detection & measurement. Data highlights from a comprehensive nuclear track data bank, and related physics and chemistry are described here briefly and clearly. Uncertainties in the reported data are also presented. All the data presented were collected using the most sensitive nuclear track detector CR-39, or Poly Allyl Diglycol Carbonate (PADC), over two decades. Closely related data sets from the published literature are also reviewed. Necessary details of the reviewed data and their citations are clearly given in the data bank. Aim here is to present tabulated experimental raw data with essentially needed calculations. All the necessary information related to the data bank is described clearly. Study presented here is useful for research students and scientists who possess the rudimentary knowledge of nuclear track detection. Single tabulation of the data, instead of plots, is aimed at making easy access of the data to users.

Nucleic acids are major biological molecules essential for life, and everyday, there are large number of nucleic acids sequences that are released and searched. Now, many nucleic acids databases were used to assembly and distribute structural information related nucleic acids on the internet. In order to find or submit quickly needed nucleic acids sequences, this present paper introduced seven popular nucleic acids databases, including EMBL-Bank (European Molecular Biology Laboratory Nucleotide Sequence Database), GenBank, DDBJ (DNA Data Bank of Japan), GDB (Human Genome Database), EID (Exon-Intron Dabase), EPD (Eukaryotic Promoter Data) and RNAiDB (RNA Interference Database). KeywordsNucleic Acids; Database; Sequence; Submission And Search

The Protein Circular Dichroism Data Bank (PCDDB) is a web-based resource containing circular dichroism (CD) and synchrotron radiation circular dichroism spectral and associated metadata located at http://pcddb.cryst.bbk.ac.uk. This resource provides a freely available, user-friendly means of accessing validated CD spectra and their associated experimental details and metadata, thereby enabling broad usage of this material and new developments across the structural biology, chemistry, and bioinformatics communities. The resource also enables researchers utilizing CD as an experimental technique to have a means of storing their data at a secure site from which it is easily retrievable, thereby making their results publicly accessible, a current requirement of many grant-funding agencies world-wide, as well as meeting the data-sharing requirements for journal publications. This tutorial provides extensive information on searching, accessing, and downloading procedures for those who wish to utilize the data available in the data bank, and detailed information on deposition procedures for creating and validating entries, including comprehensive explanations of their contents and formats, for those who wish to include their data in the data bank.

Glycobiology has been brought to public attention as a frontier in the post-genomic era. Structural information about glycans has been accumulating in the Protein Data Bank (PDB) for years. It has been recognized, however, that there are many questionable glycan models in the PDB. A tool for verifying the primary structures of glycan 3D structures is evidently required, yet there have been no such publicly available tools. The Glycoconjugate Data Bank:Structures (GDB:Structures, http://www.glycostructures.jp) is an annotated glycan structure database, which also provides an N-glycan primary structure (or glycoform) verification service. All the glycan 3D structures are detected and annotated by an in-house program named ‘getCARBO’. When an N-glycan is detected in a query coordinate by getCARBO, the primary structure of the glycan is compared with the most similar entry in the glycan primary structure database (KEGG GLYCAN), and unmatched substructure(s) are indicated if observed. The results of getCARBO are stored and presented in GDB:Structures.

A data bank can provide very useful information while mined properly.[27] In order to be optimally extracted, data mining can be done by observing capacity and characteristics of the data; so it can generates Knowledge Discovery in Databases as expected. For instance in Gene Bank, every single record of DNA, there are at least ten thousand sequences recorded. If the data is more than a hundred records, it will be a big sequence of data to be processed. Hepatitis C Virus (HCV) is a liver disease which can infect humans through blood. HCV infection can be asymptomatic, or it can be hepatitis acute, chronic, furthermore cirrhosis. Hepatitis C is generally does not show symptoms in the early stages. About 75 percent people with hepatitis C did not realize that they had infected until liver damage years later. Therefore needed a sequences DNA Mining is needed to analyse the DNA history whether it is infected by HCV or not. This study compares several methods of string matching to discover which methods have the best performance in processing DNA mining. In addition, this study also analyzed DNA HCV genetic mutations trend as a Knowledege Discovery in Database in DNA mining.

Protein peak spectrum assignment is a prerequisite of the nuclear magnetic resonance study of a molecule. We present here a computer tool which proposes the determination of the amino acid type from the values of the chemical shifts. This tool is based on two consensus algorithms based on several published typing algorithms and was trained and extensively tested against the Biological Magnetic Resonance Bank chemical shift data bank. The first one accomplishes the analysis with support vector machine technology, grouping related amino acids together, and presents a mean rate of success above 90% on the test set. The second one uses a classical consensus algorithm of vote. Furthermore, secondary structural prediction is available. This tool can be used for assisting manual assignment of peptides and proteins and can also be used as a step in an automated approach to assignment. This program has been called CRAACK and is publicly available at the following URL: http://abcis.cbs.cnrs.fr/craack.

The Protein Circular Dichroism Data Bank (PCDDB) is a new deposition data bank for validated circular dichroism spectra of biomacromolecules. Its aim is to be a resource for the structural biology and bioinformatics communities, providing open access and archiving facilities for circular dichroism and synchrotron radiation circular dichroism spectra. It is named in parallel with the Protein Data Bank (PDB), a long-existing valuable reference data bank for protein crystal and NMR structures. In this article, we discuss the design of the data bank structure and the deposition website located at http://pcddb.cryst.bbk.ac.uk. Our aim is to produce a flexible and comprehensive archive, which enables user-friendly spectral deposition and searching. In the case of a protein whose crystal structure and sequence are known, the PCDDB entry will be linked to the appropriate PDB and sequence data bank files, respectively. It is anticipated that the PCDDB will provide a readily accessible biophysical catalogue of information on folded proteins that may be of value in structural genomics programs, for quality control and archiving in industrial and academic labs, as a resource for programs developing spectroscopic structural analysis methods, and in bioinformatics studies.

This paper describes the program ASSAM, which has been developed to search for patterns of amino acid side-chains in the 3D structures in the Protein Data Bank. ASSAM represents an amino acid by a vector drawn from the main chain towards the functional part of the amino acid and then computes a graph representation of a protein in which the individual side-chain vectors are the nodes and the intervector distances are the edges. The presence of a query pattern in a Protein Data Bank structure can then be searched for by means of a subgraph isomorphism algorithm. Recent enhancements to ASSAM allow searches to include the following: the main-chain structure in addition to the side-chains; the secondary structure and solvent accessibility of side-chains; allowable distances from a known binding-site; disulfide bridges; and improved generic and wild-card queries. The effectiveness of these approaches is demonstrated by extensive searches of the Protein Data Bank for typical 3D query patterns.

Elucidating pathways related to posttranslational modifications (PTMs) such as glycosylation is of growing importance in post-genome science and technology. Graphical networks describing the relationships among glycan-related molecules, including genes, proteins, lipids, and various biological events, are considered extremely valuable and convenient tools for the systematic investigation of PTMs. Glyco-Net (http://bibi.sci.hokudai.ac.jp/functions/) can dynamically make network figures among various biological molecules and biological events. A certain molecule or event is expressed with a node, and the relationship between the molecule and the event is indicated by arrows in the network figures. In this chapter, we mention the features and current status of the Glyco-Net and a simple example of the search with the Glyco-Net.

An accurate model of three-dimensional protein structure is important in a variety of fields such as structure-based drug design and mechanistic studies of enzymatic reactions. While the entries in the Protein Data Bank ( http://www.pdb.org ) provide valuable information about protein structures, a small fraction of the PDB structures were found to contain anomalies not reported in the PDB file. The semiempirical PM7 method in MOPAC2012 was used for identifying anomalously short hydrogen bonds, C–H⋯O/C–H⋯N interactions, non-bonding close contacts, and unrealistic covalent bond lengths in recently published Protein Data Bank files. It was also used to generate new structures with these faults removed. When the semiempirical models were compared to those of PDB_REDO ( http://www.cmbi.ru.nl/pdb_redo/ ), the clashscores, as defined by MolProbity ( http://molprobity.biochem.duke.edu/ ), were better in about 50 % of the structures. The semiempirical models also had a lower root-mean-square-deviation value in nearly all cases than those from PDB_REDO, indicative of a better conservation of the tertiary structure. Finally, the semiempirical models were found to have lower clashscores than the initial PDB file in all but one case. Because this approach maintains as much of the original tertiary structure as possible while improving anomalous interactions, it should be useful to theoreticians, experimentalists, and crystallographers investigating the structure and function of proteins.

The presented program package “ExTHERM” consists of three parts: (i) cETD , a simple interactive open data bank module covering all types of metal alloys (over 150 binary phases and some ternaries), (ii) cMod , a module for algebraic conversion among different representations of excess data, and (iii) cM3_(KMS/ EMF/HTC) , three interactive evaluation units suitable for overall best fits of experimental investigations expandable to mass spectrometric (KMS), EMF, and calorimetric investigations (HTC). The concept is based upon the multi-component TAPS ( T hermodynamically A dapted P ower S eries) concept of excess quantities covering all types of solutions, includingn liquid alloys showing short range ordering. The data bank is based upon the Hultgren data of binary systems and on new experimental data. Individual supplements may be performed easily. The conversion module employs a modular concept procedure which makes the conversions independent of the actual system data. For all software modules contact the author.

The DNA Data Bank of Japan (DDBJ, http://www.ddbj.nig.ac.jp) has made an effort to collect as much data as possible mainly from Japanese researchers. The increase rates of the data we collected, annotated and released to the public in the past year are 43% for the number of entries and 52% for the number of bases. The increase rates are accelerated even after the human genome was sequenced, because sequencing technology has been remarkably advanced and simplified, and research in life science has been shifted from the gene scale to the genome scale. In addition, we have developed the Genome Information Broker (GIB, http://gib.genes.nig.ac.jp) that now includes more than 50 complete microbial genome and Arabidopsis genome data. We have also developed a database of the human genome, the Human Genomics Studio (HGS, http://studio.nig.ac.jp). HGS provides one with a set of sequences being as continuous as possible in any one of the 24 chromosomes. Both GIB and HGS have been updated incorporating newly available data and retrieval tools.

Bovine mitochondrial ribosomes are presented as a model system for mammalian mitochondrial ribosomes. An alternative system for identifying individual bovine mitochondrial ribosomal proteins (MRPs) by RP-HPLC is described. To identify and to characterize individual MRPs proteins were purified from bovine liver, separated by RP-HPLC, and identified by 2D PAGE techniques and immunoblotting. Molecular masses of individual MRPs were determined. Selected proteins were subjected to N-terminal amino acid sequencing. The peptide sequences obtained were used to screen different databases to identify several corresponding MRP sequences from human, mouse, rat, and yeast. Signal sequences for mitochondrial import were postulated by comparison of the bovine mature N-termini determined by amino acid sequencing with the deduced mammalian MRP sequences. Significant sequence similarities of these new MRPs to known r-proteins from other sources, e.g., E. coli, were detected only for two of the four MRP families presented. This finding suggests that mammalian mitochondrial ribosomes contain several novel proteins. Amino acid sequence information for all of the bovine MRPs will prove invaluable for assigning functions to their genes, which would otherwise remain unknown.

Accurate characterization of the association between carotenoid intake and various chronic diseases requires a current and complete food composition database of individual carotenoid values. The previous database, the 1993 USDA-NCI Carotenoid Database, was updated following a comprehensive review of new carotenoid literature and extensive analysis of carotenoid-containing foods sampled from major metropolitan areas of the U.S. The 1993 procedures were modified to accommodate recent developments in analytical methodology and changes in criteria for numbers of samples. Values for α -carotene, β -carotene, lutein+zeaxanthin, lycopene and β -cryptoxanthin from approximately 200 references were evaluated for the update. In addition to values for these carotenoids, tables include zeaxanthin values for a limited number of foods. The new database was created using previous data, new acceptable literature values, and new analytical data to yield a database of 215 foods. Mean values, standard errors, number of studies, and confidence codes were tabulated for each food. USDA Nutrient Data Bank numbers were assigned to facilitate the use of the carotenoid data with other USDA data. This resulted in the disaggregation of many food item descriptions listed in the 1993 database. An electronic version of the new USDA-NCC Carotenoid Database is available at http:/www.nal.usda.gov/fnic/foodcomp.

Even though the reactor can be considered as the heart of a chemical plant, the greatest part of the costs (investments, operating costs) is in most cases due to the separation step in which the compounds leaving the reactor are separated in such a way that the desired products are obtained with the required purity, side-products are removed and unconverted reactants recycled. Various thermal separation processes can be applied for the separation. The computer supported synthesis and design of separation processes requires a reliable knowledge of the phase equilibrium behavior of the system to be separated. During the last years powerful thermodynamic models have been developed, which allow the calculation of the various phase equilibria (VLE, LLE, SLE, etc.) of multicomponent systems using only binary experimental data. Furthermore with the help of a comprehensive data bank (Dortmund Data Bank) reliable predictive group contribution methods (g E -models, equations of state) with a large range of applicability have been developed. In this paper the current status and typical results of the group contribution methods modified UNIFAC and PSRK are presented. At the same time the potential of these group contribution methods for the synthesis and design of separation processes will be highlighted.

The application of oxygen isotope analysis to wine water (according to EU regulation no. 822/97) to determine a wine's origin, and check that it has not been adulterated is gaining increasing importance in both laboratories and industry. Using samples of Italian, French and German wines from the EU wine data bank (EU-DB), good agreement between the results from participating laboratories was demonstrated. Close correlations between the oxygen isotope contents of must and related wine water were found for samples from all countries. Based on the results of the δ18O values for EU-DB wines from 1991 to 1996 from Italy, France and Germany, we describe and discuss the main factors which are responsible for the variation of the oxygen isotope ratios of wine water. The examination of spiked samples demonstrated the usefulness of δ18O analysis for the detection of the watering down of wine. The possibility of origin assignment, preferably if the determination of the δ18O value by isotope ratio mass spectrometry (IRMS) is employed together with the determination of the site-specific hydrogen isotope content of wine ethanol by 2H-NMR and the measurement of δ13C values of ethanol by IRMS, is outlined.

To keep traceability of many valuable raw data that were experimentally obtained in the ITER Technology R&D Tasks related to materials for In-Vessel Components, and to easily make the best use of these data in design activities, the `ITER Materials R&D Data Bank' has been built up, with the use of Excel TM spread sheets. Compared with existing material data banks, this data bank is unique in the following respects: (1) In addition to thermo-mechanical properties of single materials (beryllium, tungsten, carbon-based materials, copper alloys and stainless steels), thermo-mechanical properties (including neutron irradiation effects) for various kinds of joints between these materials, and the results of thermal fatigue tests of mock-ups are collected. (2) As for plasma facing materials (beryllium, tungsten and carbon), experimental data on plasma–material interactions such as sputtering, disruption erosion, and hydrogen-isotope trapping and release are collected.

The assignment of the 1H spectrum of a protein or a polypeptide is the prerequisite for advanced NMR studies. We present here an assignment tool based on the artificial neural network technology, which determines the type of the amino acid from the chemical shift values observed in the 1 H spectrum. Two artificial neural networks have been trained and extensively tested against a non-redundant subset of the BMRB chemical shift data bank [Seavey, B.R. et al. (1991) J. Biomol. NMR, 1, 217–236]. The most promising of the two accomplishes the analysis in two steps, grouping related amino acids together. It presents a mean rate of success above 80% on the test set. The second network tested separates down to the single amino acid; it presents a mean rate of success of 63%. This tool has been used to assist the manual assignment of peptides and proteins and can also be used as a block in an automated approach to assignment. The program has been called RESCUE and is made publicly available at the following URL: http://www.infobiosud.univ-montp1.fr/rescue.

A state-of-the-art correlation for the prediction of frictional gas-liquid pressure drop in cocurrent upflow fixed bed reactors was derived based on a wide hydrodynamic data bank of flooded packed-bed reactors. The data bank, which contains more than 3400 measurements, was constructed using information collected from 22 sources over the past 40 years. The correlation, which relied upon combination of dimensional analysis and artificial feed-forward neural networks, was expressed as a two-phase friction factor function of the five most pertinent dimensionless groups (Re LG , Mo, St, Fr L , X L ). The prediction and generalization capabilities of the proposed correlation and the limits of existing literature correlations and models were demonstrated by systematic statistical tests over the constructed data bank.

Molecular surface areas of proteins are responsible for selective binding of ligands and protein-protein recognition, and are considered the basis for specific interactions between different parts of a protein. This basic principle leads us to study the interfaces within proteins as a learning set for intermolecular recognition processes of ligands like substrates, coenzymes, etc., and for prediction of contacts occurring during protein folding and association. For this purpose, we defined interfaces as pairs of matching molecular surface patches between neighboring secondary structural elements. All such interfaces from known protein structures were collected in a comprehensive data bank of interfaces in proteins (DIP). The up-to-date DIP contains interface files for 351 selected Brookhaven Protein Data Bank entries with a total of about 160,000 surface elements formed by 12,475 secondary structures. For special purposes, the inclusion of additional structures or selection of subgroups of proteins can be performed in an easy and straightforward manner. Atomic coordinates of the constituents of molecular surface patches are directly accessible as well as the corresponding contact distances from given atoms to their neighboring secondary structural elements. As a rule, independent of the type of secondary structure, the molecular surface patches of the secondary structural elements can be described as quite flat bodies with a length to width to depth ratio of about 3:2:1 for patches consisting of more than ten atoms. The relative orientation between two docking patches is strongly restricted, due to the narrow distribution of the distances between their centers of mass and of the angles between their normal lines, respectively. The existing retrieval system for the DIP allows selection (out of the set of molecular patches) according to different criteria, such as geometric features, atomic composition, type of secondary structure, contacts, etc. A fast, sequence-independent 3-D superposition procedure was developed for automatic searches for geometrically similar surface areas. Using this procedure, we found a large number of structurally similar interfaces of up to 30 atoms in completely unrelated protein structures.

This chapter contains equilibrium thermal properties of poly(l-alanine) (PLALA) and poly(l-asparagine) (PLASN) from advanced thermal analysis system (ATHAS) data bank. The ATHAS data bank contains collection of huge amount of experimental as well as calculated thermal data of polymers and related materials.

This chapter contains equilibrium thermal properties of polyoxyethylene (POE) and polyoxymethylene (POM) from advanced thermal analysis system (ATHAS) data bank. The ATHAS data bank contains collection of huge amount of experimental as well as calculated thermal data of polymers and related materials.

This chapter contains equilibrium thermal properties of polyethylene (PE) and polypropylene (PP) from advanced thermal analysis system (ATHAS) data bank. The ATHAS data bank contains collection of huge amount of experimental as well as calculated thermal data of polymers and related materials.

A method and software tool to develop patterns of protein families has been designed. These patterns are intended for the identification of local similarities in arbitrary amino acid sequences with proteins of the SWISS-PROT bank. The method is based on the physical, chemical and structural properties of amino acids. It assembles a 'best set' of elements (a pattern) for a given group of aligned related proteins. These elements provide discrimination between proteins of a family and representatives of other families or random sequences. The method combines the advantages of BLOCKS (automatic generation of multiple elements for protein groups), PROSITE (simplicity of element presentation) and matrices/profiles (different distinctions between amino acids for different positions of aligned sequences). Using our method, a data bank of protein family patterns, PROF_PAT, is produced. This data bank is based on the 27,752 amino acid sequences of SWISS-PROT bank release 24. The characteristics of patterns of 743 related protein groups are described. The results of comparisons of PROF_PAT patterns with the proteins of the SWISS-PROT bank are discussed.

Collections of experimental data on solubility, mutual solubility, and phase equilibria of liquid-liquid, gas-liquid, and solid-liquid systems are discussed. Bibliographies, handbooks on specific properties, books containing data collections, monographs and data banks in computerized form are reviewed. The data bank on solubility prepared by The Thermodynamics Data Center, Warsaw, Poland and The Thermodynamics Research Center, Texas, USA is discussed in detail.

In the present work we discuss the usefulness of carbon isotope analysis of wine ethanol for the assignment of origin and the proof of adulteration of Italian, French and German wines. At first the comparability of the results from three laboratories is demonstrated by the results of inter-laboratory comparison measurement and by tests of the distillation procedures applied to the same samples. Furthermore, a close correlation of carbon isotope content in sugars from must and ethanol from the related wine could be found for samples from all countries. Using the δ13C values of EC data bank wines from 1991 to 1993 for Italy, France and Germany, we describe and discuss the main factors of influence which are responsible for the variation of those values. By examination of spiked samples, the usefulness of the δ13C analysis in the detection of certain types of wine enrichment is demonstrated; especially if the carbon isotope analysis by13C-8 isotope ratio mass spectrometry is employed as an additional tool for improving the security of the already officially performed determination of the site-specific hydrogen isotope content in wine ethanol by2H-NMR.

For the synthesis and design of distillation columns the knowledge of azeotropic points is most important. Therefore, a computerized data bank for azeotropic data has been established at the University of Oldenburg to supplement the existing mixture information stored in the Dortmund Data Bank. To check questionable literature data and to extend the contents of the computerized data bank, more than 500 azeotropic and zeotropic data for binary and ternary systems have been measured up to pressures of 3.5 bar with the help of a wire band column. A total of 38 binary azeotropic and zeotropic data for various ethers (MTBE, TAME, TAEE, ETBE, IPTBE) with different alcohols have already been published (Gmehling et al., 1995). A total of 273 binary and 28 ternary azeotropic and zeotropic data are reported in this paper.

A computerized bank of azeotropic data is now available. Data from the literature have been tested before storage. Newly measured azeotropic and zeotropic data are also included, which were obtained for the purpose of verifying questionable literature information and also for systems for which no data had been available. This data bank now contains approximately 36 000 entries (information) on azeotropic or zeotropic behavior or approximately 19 000 non-electrolyte systems involving approximately 1700 compounds. It can be used reliably in process synthesis computations, e.g. for design calculations of distillation columns, selection of the best solvents for azeotropic distillation and also for further development of group contribution methods or for fitting reliable gE-model parameters. This compilation will increase the capabilities of existing software tools, such as the Dortmund Data Bank and the integrated program packages (Gmehling, J., 1991. Development of thermodynamic models with a view to the synthesis and design of separation processes. In: J. Gmehling (Ed.), Software Development in Chemistry 5. Springer-Verlag, Berlin, Chapter 1.) for process design, synthesis and simulation.

Mossbauer data and references of the minerals reported in the literature have been stored in a computer. Artificial neutral networks (ANN) were taught with the average values of experimental data of isomer shift quadrupole splitting of known mineral systems (sulphate, sulphide and sulphites, and silicates). Artificial neural networks successfully identified the unknown substance when fed with the new values of isomer shift and quadrupole splitting.

Hydrogen-data is a factual and numerical file, in French and English. It provides information related to hydrogen-material interactions and includes the comparison of properties of materials with and without hydrogen (mechanical, electrical, magnetic, influence of surface treatments, structure, diffusion and solubility of hydrogen). The data bank is available on-line on the Information Retrieval Services of the European Space Agency (ESA/IRS) through the ESAQUEST language. Numerical data may be retrieved with QUESTNUMERIC searching facility.

The identification of the hazard of chemicals to man has relied on the use of several animal models. However, the availability of various cell toxicity models as alternatives to the use of animals has stimulated attempts to evaluate in vitro data for use in the prediction of human toxicity. The cell toxicity models developed previously are capable of indicating a variety of endpoints susceptible to the activity of various chemical substances. The in vitro data derived so far from testing a variety of types of chemicals, have been used to develop toxicology profiles for twenty chemicals, which are presented in this paper. Data have been selected from among those already entered in the Galileo Data Bank, a computerised data system containing all the available existing data derived using in vitro methods.

Background Glycans are involved in a wide range of biological process, and they play an essential role in functions such as cell differentiation, cell adhesion, pathogen-host recognition, toxin-receptor interactions, signal transduction, cancer metastasis, and immune responses. Elucidating pathways related to post-translational modifications (PTMs) such as glycosylation are of growing importance in post-genome science and technology. Graphical networks describing the relationships among glycan-related molecules, including genes, proteins, lipids and various biological events are considered extremely valuable and convenient tools for the systematic investigation of PTMs. However, there is no database which dynamically draws functional networks related to glycans. Description We have created a database called Glyco-Net http://www.glycoconjugate.jp/functions/, with many binary relationships among glycan-related molecules. Using search results, we can dynamically draw figures of the functional relationships among these components with nodes and arrows. A certain molecule or event corresponds to a node in the network figures, and the relationship between the molecule and the event are indicated by arrows. Since all components are treated equally, an arrow is also a node. Conclusions In this paper, we describe our new database, Glyco-Net, which is the first database to dynamically show networks of the functional profiles of glycan related molecules. The graphical networks will assist in the understanding of the role of the PTMs. In addition, since various kinds of bio-objects such as genes, proteins, and inhibitors are equally treated in Glyco-Net, we can obtain a large amount of information on the PTMs.

We introduce a global data bank on body composition of aquatic organisms that is available at http://www.thomas-brey.de/science/virtualhandbook . It covers ratios between body mass (wet, dry, ash free dry mass), body composition (protein, lipid, carbohydrate), macro-elements (C, N, P) and energy content (J). Sofar, data for 3158 different taxa (animals, plants, bacteria) were collected from 725 different sources. The principal purpose of the data bank is mining for conversion factors, as necessary in ecological studies that require a common energetic currency. The data bank can be used to explore general ecological principles, too: among all animals, carnivorous swimmers have the highest energy density, presumably an across-taxon selection for propulsion power and handling force. Plants and animals do not only differ in their C/N and C/P ratios, but these ratios change with temperature in opposite directions. In plants, C/N and C/P increase with temperature, most likely a response to the higher levels of N and P in polar waters. In animals C/N and C/P decrease with temperature, an indicator for selection towards lower activity and larger lipid stores in polar animals.

Glycomics and glycoproteomics are emerging fields with respect to post-translational modification. Exceptional development of modern experimental techniques, such as mass spectrometry, nuclear magnetic resonance, and knockout mice enables one to accumulate a great deal of information related to carbohydrate structure and functions. On the other hand, bioinformatics approaches to carbohydrate research have been significantly lagging. One of the reasons has been the lack of data, due to their structural complexity. In recent years, construction of a database with respect to carbohydrates and development of related bioinformatics tools have attracted increasing attention in various biological research areas such as glycobiology and drug discovery.

The determination of the spatial distributions that atoms adopt to form condensed matter is a problem of crucial importance, since most physical properties depend on the atomic arrangement. This is especially relevant for clusters, where periodicity is nonexistent. Several optimization procedures have been implemented to tackle this problem, with ever increasing success. Here we put forward a search scheme which preserves as large a diversity as allowed by the use of phenomenological potentials, generating in an unbiased fashion a bank of configurations to be explored; a procedure we denominate diversity driven unbiased search (DDUS). It consists in the generation, using phenomenological potentials, of a data bank of putative minima rather than a single, or just a few, configurations which are based on the conformational space annealing method (CSA). All of the configurations in the bank are thereafter refined by means of DFT computations. Certainly, in spite of our efforts to generate a bank as diverse as possible, not all relevant structures might be included in it, since quantum effects are ignored. The procedure is applied to several examples of rhodium, palladium, silver, platinum and gold clusters, between 5 and 23 atoms in size. The main conclusion we reach is that unbiased search, among a significant number of candidates, quite often leads to rather unexpectedly low symmetry configurations, which turn out to be the lowest energy ones within our scheme. (Some figures in this article are in colour only in the electronic version)

The prior published ATHAS 1980 Data Bank of experimental heat capacities of linear macromolecules that included critically reviewed material on almost 100 polymers is updated. In addition, the data bank has been computerized so that future updates can be made continuously, and new print‐outs or computer files will be available from the authors from, 1990 on.

The MARK algorithm allows one to calculate the name of a compound by means of its structural data without using a data bank. On the basis of the described algorithm the ALKANES program makes it possible to name the branched acyclic alkanes according to the IUPAC rules. This program is available on disk.

This work presents the first part of a database of conformations for all the disaccharide fragments that are found inN-glycans. The conformational study of the five disaccharides found in the oligo-mannose type are presented here. For each disaccharide, several possible conformations are described. A method is presented to obtain realistic models of oligosaccharides using molecular mechanic methods. Analysis of some possible conformations of the oligo-mannose type glycan Man6-GlcNAc2 is given as an illustration of the possibilities.

Computerized procedures for the classification and discrimination of yeasts are presented which base on feature data files and classification techniques involved in a data bank project (BD1). Microbiological (physiological and morphological) and analytical feature data classes (fatty acid patterns from gas chromatography, fourier coefficeints from FTIR spectra, fluorescence patterns) were used to show the possibilities of yeast classification, carried out by means of these features and statistical or non-statistical methods. Results obtained by a suitable combination of these methods are presented.

Aminoacyl-tRNA synthetases (AARSs) are the key components of the protein biosynthesis machinery. They are responsible for maintaining the fidelity of transfer of genetic information from DNA into protein. The database is a compilation of amino acid sequences of all aminoacyl-tRNA synthetases known to date. It contains 422 primary structures of the AARSs available as separate entries or alignments of related proteins. The database is available via the World Wide Web at http://rose.man.poznan.pl/aars/index.html