Грант РФФИ № 06-07-89201"Промежуточное программное обеспечение, средства создания и поддержки информационно-вычислительных систем" (2006-2007
[24], [25], [26]
Грант РФФИ №08-07-00318-а "Интернет доступная информационная система по молекулярной спектроскопии, основанная на знаниях" (2008-2010)
Быков А.Д., Б.А. Воронин, С.С. Воронина,
Оценки вращательных постоянных для колебательных состояний типа (0V20) молекулы воды,
Оптика атмосферы и океана, 2002, Т. 15, № 12, Страницы 1051-1055, http://ao.iao.ru/en/content/vol.15-2002/iss.12/?&annot=2.
Аннотация
Rotational A, B, C, and centrifugal distortion constants for high-excited bending (0V0)-type states of the H2O molecule were derived from ab initio calculations of Partridge and Schwenke. Energy levels with J = 0, 1, and 2, for V2 = 0 ... 17, which are eigenvalues of the 1x1 effective Hamiltonian matrix, were used. Fitting was performed by the least square method; all states were considered as isolated. The rms error did not exceed 0.3 cm-1 for all cases except for the (0 11 0) state. The standard deviation for this case was more than 1 cm-1 that may be explained by the influence of resonance interactions. The exponential equation used earlier reproduced our data satisfactorily for the lower values of V2. The growth of the A and centrifugal distortion constants with increasing V2 does not occur. Above the barrier to linearity, the parameter A becomes stable at the level of 1000 cm-1 and the centrifugal distortion constant - at the level of 200 cm-1. This can be explained by the effect of strong centrifugal distortion forces at high values of V2. For the B and C rotational constants, the strong vibrational dependence was not observed.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Ding Y., O. Naumenko, S-M. Hu, E. Bertseva, and A. Campargue,
The absorption spectrum of H2S between 9540 and 10 000 cm-1 by intracavity laser absorption spectroscopy with a vertical external cavity surface emitting laser,
Journal of Molecular Spectroscopy, 2003, Volume 217, Issue 2, Pages 222-238,
DOI: 10.1016/S0022-2852(02)00037-1.
Annotation
An Intracavity Laser Absorption Spectrometer (ICLAS) based on a Vertical External Cavity Surface Emitting Laser (VECSEL) has been used to record the absorption spectrum of H2S between 9540 and 10 000 cm-1 with pressures up to 122 Torr (160.5 hPa) and equivalent absorption path lengths up to 45 km. More than 1600 absorption lines were attributed to the transitions reaching the highly excited (40±,0), (30±,2), and (11+,4) states (local mode notation). The existing information relative to the (40±,0) local mode bright pair at 9911.02 cm-1 was considerably enlarged, while the other states are reported for the first time. Eight hundred and ninety two precise energy levels were derived, including 181 and 28 levels for the H234S and H233S minor isotopomers, respectively. These energy levels were fitted using a Watson-type rotational Hamiltonian and the spectroscopic parameters were obtained, yielding an rms deviation of 0.006 cm-1 for the H232S species-close to the experimental accuracy. The dark states-(20+,4) and (11+,4)-at 9647.77 and 9744.88 cm-1, respectively, were found to perturb the observed energy levels and were then included into the final energy levels modeling. The (40±,0) states are very close to the local mode limit, i.e., with a mostly identical rotational structure. The (30±,2) states are separated by 0.077 cm-1 and this separation holds for most of the rotational sublevels. The resonance interactions between the three local mode pairs-(40±,0), (30±,2), and (20±,4)-and the (11+,4) state affect in some cases specifically one of the component of the pair and then the energy separation of the corresponding near degenerate rotational levels. Line intensities were obtained on the basis of the relative intensities measured by ICLAS and from absolute values of the stronger lines measured separately by Fourier Transform Spectroscopy associated with a multipass cell. The transition intensities could be successfully modeled and the integrated band intensities are given and discussed.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Подробный колебательно-вращательный спектр поглощения молекулы H2S рассчитан в диапазоне 4400 - 11400 см-1 . Настоящая компиляция основана на теоретическом анализе Фурье-спектров высокого разрешения, зарегистрированных в Национальной обсерватории Китт Пик (США), и внутрирезонаторных спектров, измеренных в Университете Джозефа Фурье г. Гренобля (Франция). Спектр содержит около 29000 линий с интенсивностями, большими 1.0Е-07 см-2 атм-1 для Фурье- спектров, и большими 2.0E-09 см-2 атм-1 для внутрирезонаторных спектров. Эти линии принадлежат 59 колебательным полосам молекул H232S, H233S, H234S, включая несколько "горячих" полос, соответствующих поглощению из состояния (010). В случае Фурье- спектров (4400 - 8040 см-1) центры линий представляют собой высокоточные значения (в пределах 0.0001 - 0.015 см-1), рассчитанные из экспериментальных уровней энергии. Интенсивности линий для Фурье - спектров были рассчитаны с использованием параметров преобразованного дипольного момента, восстановленных из подгонки к экспериментальным данным для "холодных" полос H232S. Точность расчета интенсивностей варьируется от 3 до 20%. Для внутрирезонаторных спектров (9400 - 11400 см-1) в базе данных представлены экспериментальные значения центров и расчетные интенсивностей линий; точность измерения для центров линий составляет 0.003-0.025 см-1 и 20-30% для интенсивностей.
Naumenko O.V., Polovtseva E.R., Database of the hydrogen sulfide absorption in the 4400-11400 cm-1 region, Atmospheric and Ocean Optics, vol. 16, 2003, No.11, p.900-906
Detailed rovibrational absorption spectrum of the H2S molecule is calculated in the 4400- 11400 cm-1 spectral region. The present compilation is based on the theoretical analysis of the high-resolution Fourier-transform spectra recorded at the Kitt Peak National Observatory (USA) and the intracavity spectra recorded at the Josef Fourier University, Grenoble, France. The spectrum comprises about 29 000 lines with the intensities exceeding 10-7 cm-2 atm-1 for the FT spectra and in excess of 2 10-9 cm-2 atm-1 for the intracavity spectra. These lines belong to 59 vibrational bands of the H232S, H233S, and H234S molecules including some hot bands originating from the (010) state. In the case of the FT spectra (4400-8040 cm-1), line positions are calculated from the experimental upper energy levels accurate to within 0.0001-0.015 cm-1. Line intensities for the FT spectra were calculated using the transformed transition moment parameters retrieved from fitting to experimental data for the cold bands of the H232S molecule. The accuracy of calculated line intensities varies from 3 to 20%. The experimental positions and calculated intensities are presented in the database for the intracavity spectra (9400-11400 cm-1); the measurement accuracy is 0.003-0.025 cm-1 for line positions and 20-30% for line intensities.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Воробьева Л. П., Воронин Б. А., Науменко О. В.,
Интерпретация спектра поглощения водяного пара в области 9250 –13000 см-1,
Оптика атмосферы и океана, 2003, Т. 16, № 12, Страницы 1053-1059, http://ao.iao.ru/en/content/vol.16-2003/iss.12/?&annot=2.
Аннотация
Vorob'eva L.P., Voronin B.A., Naumenko O.V., Assignment of 9250-13000 cm-1 water vapor absorption spectrum, Atmospheric and Ocean Optics, vol. 16, 2003, No.12, p.961-966
Assignment of the water vapor absorption spectrum in the 9250-13000 cm-1 spectral region recorded by Merienne with co-workers [J. Quant. Spectrosc. Radiat. Transfer 82, 99-117 (2003)] is presented, which is based on the ab initio calculation and application of the expert system for automatic assignment of rovibrational spectra. In addition to the existing data, 1938 lines were assigned. Careful analysis of lines left unassigned has shown that some of them may be artifacts accompanying recording of a strong line. Comparison of the results obtained with the HITRAN-2000 data and recent publications is performed.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Были выполнены измерения и расчеты коэффициентов сдвига линий водяного пара давлением азота в спектральном диапазоне от 5000 см-1 до 5600 см-1. Экспериментальные данные получены из анализа спектров H2O - N2, зарегистрированных на фурье-спектрометре с разрешением 0.007см-1 в широкой области давлений буферных газов при комнатной температуре и длине оптического пути 84.05м. Расчеты выполнены согласно ударной теории уширения Андерсона, при этом используется один подгоночный параметр - средняя дипольная поляризуемость в верхнем колебательном состоянии. Проведено сравнение сдвигов одних и тех же линий давлением различных буферных газов и исследована роль различных слагаемых межмолекулярного потенциала в формировании сдвига.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Naumenko O., A.Campargue,
Rovibrational analysis of the absorption spectrum of H2O around 1.02 μm by ICLAS-VECSEL,
Journal of Molecular Spectroscopy, 2003, Volume 221, Pages 221-226,
DOI: 10.1016/S0022-2852(03)00209-1.
Annotation
The very weak water vapor absorption spectrum has been investigated between 9520 and 10010 cm-1 by Intracavity Laser Absorption Spectroscopy based on a Vertical external Cavity Laser System Emitting Laser. The rovibrational assignment performed on the basis of the ab initio calculations of Schwenke and Partridge has allowed for determining 156 new energy levels belonging to a total of 13 vibrational states. The assignment process is detailed. The results are compared with the available databases and discussed in regard of recent investigations by Fourier Transform Spectroscopy.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Elena Bertseva, Olga Naumenko, Alain Campargue,
The absorption spectrum of HDO around 1.0 μm by ICLAS-VECSEL,
Journal of Molecular Spectroscopy, 2003, Volume 221, Issue 1, Pages 38-46,
DOI: 10.1016/S0022-2852(03)00164-4.
Annotation
The HDO absorption spectrum has been recorded between 9625 and 10100 cm-1 by Intracavity Laser Absorption Spectroscopy (ICLAS) based on a Vertical External Cavity System Emitting Laser (VECSEL). Overall 1278 lines were attributed to the HDO species and were rovibrationally assigned using both the predictions based on the high quality potential and dipole moment surfaces calculated by Schwenke and Partridge, and the spectrum simulation performed within the effective Hamiltonian approach. As a result, 289 precise energy levels were derived for the (102)-(022) resonance dyad and 101 were assigned to the (032), (230), (150), (310), (112), and (080) states. The effective hamiltonian modelling of the (022)-(102) and (112)-(032) interacting dyads is presented and discussed. A few local perturbations with highly excited bending levels could be identified.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Naumenko O., S.-M. Hu, S.-G. He, A. Campargue,
Rovibrational analysis of the absorption spectrum of HDO between 10110 and 12215 cm-1,
Physical Chemistry Chemical Physics, 2004, Volume 6, Pages 910 - 918,
DOI: 10.1039/b312514a.
Annotation
The weak absorption spectrum of monodeuterated water has been investigated between 10110 and 12215 cm-1 by high resolution Fourier Transform absorption spectroscopy with a 105 m absorption path length. The spectrum is dominated by the 4ѓЮѓЎѓzѓn3ѓЮ3, and ѓЮ2+3ѓЮ3 bands at 10378.95, 10631.68 and 11969.76 cm-1, respectively. The rovibrational assignment was performed on the basis of the ab initio calculations of Schwenke and Partridge and by using the effective Hamiltonian approach. 502 energy levels belonging to a total of 13 vibrational states were determined. The rotational structure of the (003) state is mostly isolated and could be fitted with an rms of 0.006 cm-1, slightly larger than the experimental uncertainty. Most of the other levels are connected via a complex interaction scheme involving dark states which prevented a satisfactory modeling.
The analysis of the rotational structure of the (013), (400) and (112) states is investigated for the first time, while the existing information for the (003) state is considerably enlarged and improved. Transitions reaching the nine other (dark) states, including the highly excited bending states- (051), (061) and (080) - were detected in the spectrum as a result of intensity borrowing due to resonance interactions with bright states.
Быков А.Д., Воронин Б.А., Науменко О.В., Синица Л.Н., Щербаков А.П,
Идентификация и моделирование спектра поглощения H216O в диапазоне 5750–7965 см-1,
Оптика атмосферы и океана, 2004, Т. 17, № 12, Страницы 1059-1065, http://ao.iao.ru/en/content/vol.17-2004/iss.12/?&annot=4096.
Аннотация
В статье представлены вращательные, центробежные, резонансные константы, а так же параметры дипольного момента для 6 колебательных состояний (101), (021), (120), (200), (002) и (040) молекулы H216O которые были определены из подгонки к колебательно-вращательным уровням энергии и интенсивностям линий, определенных в работе R.A.Toth [Appl.Opt.33, 4851(1994)].
Было получено удовлетворительное согласие для подгонки уровней энергии и для подгонки интенсивностей линий. Использовался эффективный Гамильтониан и аппроксиманты Паде-Бореля, кроме традиционных резонансов - Кориолиса, Ферми, Дарлинга-Деннисона, в Гамильтониан были включены резонансы высоких порядков. Среднеквадратичное отклонение составило 0,017см-1 для 793 уровней энергии, и 4% для 2787 интенсивностей линий, включенных в подгонку. Была уточнена идентификация линий с большим значение квантового числа J. Был сгенерирован синтетический спектр водяного пара в районе 1.4 мкм.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Naumenko O.V., Polovtseva E.R., Vibrational spectrum of the H2S molecule, Atmospheric and Ocean Optics, vol. 17, 2004, No.11, p.791-794
Parameters of the effective vibrational Hamiltonian of the H2S molecule are derived using an extended experimental data set. The Darling-Dennison and weak Fermi-type resonance interactions were taken into account in the effective Hamiltonian. As a result of fitting to 52 experimental band origins, 25 vibrational constants were derived, which reproduce the initial data accurate to 0.03 cm-1.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Macko P., Romanini D., Mikhailenko S. N., Naumenko O.V., Kassi S., Jenouvrier A., Tyuterev Vl. G., Campargue A.,
High Sensitivity cw-Cavity Ring Down Spectroscopy of water in the region of the 1.5 μm atmospheric window,
Journal of Molecular Spectroscopy, 2004, Volume 227, Issue 1, Pages 90-108,
DOI: 10.1016/j.jms.2004.05.020.
Annotation
The absorption spectrum of natural water vapour around 1.5 μm has been recorded with a typical sensitivity of 5 × 10−10 cm-1 by using a CW-cavity ring down spectroscopy set up based on fibred DFB lasers. A series of 31 DFB lasers has allowed a full coverage of the 6130.8 – 6748.5 cm-1 (1.63–1.48 μm) region corresponding to the H transparency band of the atmosphere. The line parameters (wavenumber and intensity) of a total of 5190 lines, including 4247 lines of water vapor, were derived by a one by one fit of the lines to a Voigt profile. Different isotopologues of water (H216O, H218O, H217O, and HD16O) present in natural abundance in the sample contribute to the spectrum. For the main isotopologue, H216O, 2130 lines were measured with line intensities as weak as 10−29 cm/molecule while only 926 lines (including a proportion of 30% inaccurate calculated lines) with a minimum intensity of 3 × 10−27 cm/molecule are provided by the HITRAN and GEISA databases. Our comparison in the whole 5750–7965 cm−1 region, has also evidenced that an error in the process of conversion of the intensity units from cm−2/atm to cm−1/(molecule × cm−2) at 296 K, has led to H216O line intensities values listed in the HITRAN-2000 database, systematically 8 % below the original FTS values. The rovibrational assignment was performed on the basis of the ab initio calculations by Schwenke and Partridge with a subsequent refinement and validation using the Ritz combination principle together with all previously measured water transitions relevant to this study. This procedure allowed determining 172, 139, 71, and 115 new energy levels for the H216O, H218O, H217O, and HD16O isotopologues, respectively. The results are compared with the available databases and discussed in regard of previous investigations by Fourier transform spectroscopy. The spectrum analysis has showed that most of the transitions which cannot be assigned to water are very weak and are due to impurities such as carbon dioxide and ammonia, leaving only about 3% of the observed transitions unassigned. The interest of a detailed knowledge of water absorption for trace detectors developed in the 1.5 μm range is underlined: for instance HDO contributes significantly to the considered spectrum while no HDO line parameters are provided by the HITRAN database.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Быков А.Д., Воронин Б.А., Козодоев А.В., Лаврентьев Н.А., Родимова О.Б., Фазлиев А.З.,
Информационная система для решения задач молекулярной спектроскопии. 1. Структура информационных ресурсов,
Оптика атмосферы и океана, 2004, Т. 17, № 11, Страницы 921 - 926, http://ao.iao.ru/en/content/vol.17-2004/iss.11/?&annot=1024.
Аннотация
Bykov A.D., Voronin B.A., Kozodoev A.V., Lavrent'ev N.A., Rodimova O.B., Fazliev A.Z., Information system for molecular spectroscopy. 1. Structure of information resources, Atmospheric and Ocean Optics, vol. 17, 2004, No.11, p.816-820
The data model used in the information system for molecular spectroscopy (http://saga.atmos. iao.ru) is described. The principal parts of the data model are fundamental molecular characteristics, spectral line parameters, and spectral functions. The data input system, allowing users to create their own data sets, is described. The relations between the parts of the data model are demonstrated by calculation of the absorption coefficient as an example.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Фазлиев А.З.,
Описание информационных ресурсов по молекулярной спектроскопии средствами платформы XML,
Вычислительные Технологии, 2005, Т. 10, Выпуск 1, Страницы 39-46.
Аннотация
В работе представлен подход к созданию метаданных для информационной системы в области молекулярной спектроскопии. Особенности реализации подхода заключаются в использовании рекомендаций W3C, предполагающих представление метаданных в виде аннотаций, содержащих машинно-обрабатываемые утверждения, схем и онтологий для описания понятий предметной области.
Fazliev A.Z., Description of molecular spectroscopy information resources on the base of XML facilities, Computed Technologies, 2005, v.10, Special issue 3, p.39-46. (in Russian)
Козодоев А.В., Привезенцев А.И., Фазлиев А.З.,
Организация информационных ресурсов в распределенной информационно-вычислительной системе, ориентированной на решение задач молекулярной спектроскопии,
Вычислительные технологии, Специальный выпуск, 2005, Т. 10, Страницы 82-91.
Аннотация
В работе описаны данные и метаданные, используемые в ИВС “Атмосферная спектроскопия”, а также организация обмена метаданными в создаваемой распределенной информационной системе по молекулярной спектроскопии.
Козодоев А.В., Фазлиев А.З.,
Информационная система для решения задач молекулярной спектроскопии. 2. Операции преобразования наборов параметров спектральных линий,
Оптика атмосферы и океана, 2005, Т. 18, № 9, Страницы 760-764, http://ao.iao.ru/en/content/vol.18-2005/iss.09/?&annot=16.
Аннотация
Накапливаемые в банках данных HITRAN и GEISA параметры спектральных линий используют формат записи данных в виде строки. Такая информационная структура удобна для использования в приложе-ниях, но практически неэффективна для использования в информационных системах и неприменима для машинной обработки данных. Предлагается дополнить структуру параметров спектральных линий тремя атрибутами для некоторых физических величин и значениями полуширин линий, обусловленных столкновениями с такими буферными газами, как неон, пары воды, углекислый газ и т.д. Для формирования составных банков данных предложен набор операций и описана их реализация на наборах параметров, хранящихся в базе данных.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Козодоев А.В., Привезенцев А.И., Фазлиев А.З.,
Структура ресурсов информационно-вычислительной системы по молекулярной спектроскопии,
Измерения, моделирование и информационные ресурсы для изучения окружающей среды, Томск, Из-во ЦНТИ, 2006, Страницы 32-35.
Аннотация
В работе представлен подход к формированию структуры ресурсов информационно вычислительной системы (ИВС) по молекулярной спектрроскопии, основанный на анализе иерархии задач молекулярной спектроскопии, задач подготовки данных и задач прикладных предметных областей. Задачи, на решение которых ориентирована ИВС, определяют структуру ресурсов в соответствии с тремя функциональными уровнями: загрузки ресурсов в информационную систему, их хранения и представления ресурсов пользователям.
N.F. Zobov, R.I. Ovsyannikov, S.V. Shirin, O.L. Polyansky,
The Assignment of Quantum Numbers in the Theoretical Spectra of the H216O, H217O, and H218O Molecules Calculated by Variational Methods in the Region 0–26 000 cm-1,
Optics and Spectroscopy, 2007, Volume 102, no. 3, Pages 348-353,
DOI: 10.1134/S0030400X07030058.
Annotation
Quantum numbers have been assigned in the theoretical spectra of three isotopologues of the water molecule: H216O, H217O, and H218O. The spectra were calculated by variational methods in the region 0–26 000 cm-1 at a temperature of 296 K. For each molecule, the quantum numbers are assigned to more than 28 000 levels. The quantum numbers are assigned to 216 766, 210 679, and 211 073 spectral lines of the H216O, H217O, H218O molecules, respectively. The theoretical spectra with the assigned quantum numbers are available in the Internet.
Optics and Spectroscopy (Optika i spektroskopiya), founded in 1956, presents original and review papers in various fields of modern optics and spectroscopy in the entire wavelength range from radio waves to X-rays. Coverage includes problems of theoretical and experimental spectroscopy of atoms, molecules, and condensed state, lasers and the interaction of laser radiation with matter, physical and geometrical optics, holography and physical principles of optical instrument making.
A.D.Bykov, A.Z. Fazliev, N.N.Filippov, A.V. Kozodoev, A.I.Privezentsev, L.N.Sinitsa, M.V.Tonkov and M.Yu.Tretyakov,
Distributed information system on atmospheric spectroscopy,
Geophysical Research Abstracts, SRef-ID: 1607-7962/gra/EGU2007-A-01906, 2007, Volume 9, Pages 01906.
Annotation
The urgency of creating the information-computational systems (ICS) on molecular spectroscopy follows from the circumstance that for some molecules the number of calculated energy levels counts hundreds of thousands, and the number of spectral lines sometimes reaches hundreds of millions. Publication of such data volumes in regular journals is inappropriate. Comparison of different calculated spectral characteristics or their comparison with experimental data beyond computer processing is hopeless. We consider information systems to be an adequate form for holding such data volumes and a toolkit for handling them. Correct digital data processing requires appropriate sets of metadata arranged in the form of ontology of molecular spectroscopy. First step on the way is task ontology of the molecular spectroscopy.
Our information system provides the data on spectral line parameters, water molecule energy levels, and absorption coefficients. Within this distributed IS one can solve two types of problems: manipulation with data and calculation of spectral functions.
Among the latest experimental data in the IS there are data obtained at the Institute of Applied Physics RAS 1,2. To calculate the absorption coefficients for the molecules of carbonic acid gas, we take into consideration spectral line interference3.
Аннотирование информационных ресурсов с помощью средств платформы XML является в настоящее время актуальной задачей. Формирование баз знаний, в основе которых лежат формализованные утверждения, позволяет обрабатывать содержание информационных ресурсов, расположенных на многочисленных сайтах, с помощью машины вывода. В нашей работе описан подход к формированию аннотаций для информационных ресурсов по молекулярной спектроскопии.
В работе дано краткое описание используемых структур данных и метаданных. Представлен подход к формированию онтологий для создания базы знаний в этой предметной области.
Козодоев А.В., Привезенцев А.И., Фазлиев А.З.,
Информационная система для решения задач молекулярной спектроскопии. 3. Уровни энергии молекул,
Оптика атмосферы и океана, 2007, Т. 20, № 9, Страницы 805-809, http://ao.iao.ru/en/content/vol.20-2007/iss.09/?&annot=512.
Аннотация
Описана часть информационной системы по молекулярной спектроскопии, построенная на основе онтологии задач. Приведено описание двух задач (прямой и обратной) по нахождению уровней энергии молекул. Наполнение базы данных, связанных с этими задачами, проведено для двух трехатомных молекул: воды, сероводорода и их изотопомеров.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Sergei V. Shirin, Nikolay F. Zobov, Oleg L. Polyansky,
Theoretical line list of D216O up to 16,000 cm-1 with an accuracy close to experimental,
Journal of Quantitative Spectroscopy and Radiation Transfer, 2008, Volume 109, Issue 4, Pages 549–558,
DOI: 10.1016/j.jqsrt.2007.07.010.
Annotation
A line list for D216O isotopologue of water molecule was calculated in the region 0–16,000 cm-1 with energy levels up to J = 30. Variational calculations are based on the semi-theoretical potential energy surface obtained by morphing ab initio potential using the experimental energy levels of D216O. For energy levels with J = 0, 2, 5 and 10, the standard deviation of the fit is 0.023 cm-1. This line list should make an excellent starting point for spectroscopic modeling and analysis of D2O rovibrational spectra.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Быков А.Д., Козодоев А.В., Привезенцев А.И., Фазлиев А.З.,
Структурирование ресурсов информационной системы по молекулярной спектроскопии,
Вычислительные Технологии, 2007, Т. 12, Выпуск 1, Страницы 10-18.
Аннотация
Результаты вариационных расчетов в молекулярной спектроскопии увеличили на два порядка число данных в спектроскопических исследованиях, в связи с чем возник вопрос о том, каким образом собирать, хранить и предоставлять эти данные пользователям в сети Интернет. В работе описана иерархия задач молекулярной спектроскопии, используемая для систематизации данных и метаданных о структурных параметрах молекул и параметрах спектральных линий. На основе этой иерархии смоделированы структуры данных и они использованы при загрузке данных в ИВС. Формализация структуры данных выполнена с помощью XML-схемы. Структура метаданных описывается RDF-схемой. Задача хранения информационных ресурсов разделена на две задачи: хранение элементарных источников данных и связанных с ними метаданных и хранение экспертных информационных ресурсов. Экспертные ресурсы формируются по определенным правилам, что позволяет экспертам создавать разные структуры информационных ресурсов, в частности, данные в формате Hitran’а.
N.F.Zobov, S.V.Shirin, O.L.Polyansky, R.J.Barber, J.Tennyson, P.-F.Coheur, P.F.Bernath, M.Carleer and R.Colin,
Spectrum of hot water in the 2000–4750 cm-1 frequency range,
Journal of Molecular Spectroscopy, 2006, Volume 237, Issue 1, Pages 115-122,
DOI: 10.1016/j.jms.2006.03.001.
Annotation
An emission spectrum recorded in an oxyacetylene torch [P.-F. Coheur, P.F. Bernath, M. Carleer, R. Colin, O.L. Polyansky, N.F. Zobov, S.V. Shirin, R.J. Barber, J. Tennyson, J. Chem. Phys. 122 (2005) 074307] is analyzed for the region covering stretching fundamentals and associated hot bands of water. Many lines could be assigned on the basis of previously determined energy levels. New assignments made with a new variational linelist allow a further 800 energy levels covering 15 vibrational states and rotations up to J = 32 to be assigned. A simultaneous re-analysis of previously reported sunspot absorption spectra leads to the assignment of 581 further lines in the L-band spectrum and 67 in the N-band spectrum.
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice. Submit your Article online
The 'Elsevier Editorial System' (or EES) is a web-based system with full online submission, review and status update capabilities. EES allows you to upload files directly from your computer. This is part of our on-going efforts to improve the efficiency and accuracy of our editorial procedures and the quality and timeliness of the manuscripts published.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Fazliev A.Z., Akhlyostin A.Yu., Lavrentiev N.A., Privezentsev A.I., Titov A.G.,
Tools for Creation and Maintenance of Information-Computational Systems on the Internet,
Program and Abstracts of International Conference on environment observations, modelling and information systems, Tomsk, July 1-8, 2006,
Tomsk, 2006, Pages 43.
Annotation
We present an approach to construction of the information-computational systems (ICS) for natural sciences and describe the functionality of these ICS and the software needed to maintain them (the so-called middleware). The middleware consists of the kernel, the administrative console, and the elements of the ICS infrastructure.
The kernel, in its broad meaning, performs the functions of a transaction processing monitor in a client-server architecture. It controls all the system’s workflows. It controls user data, the structure of dynamic dialog system, the module supporting complex problems, the module supporting metadata and knowledge (machine-processed statements). Our unique module that supports complex problems within the ICS, provides an application programmer with a unified interface to work with subject-oriented data and traces integrity of this data.
The administrative console (the system of creating and supporting the ICS) helps to form configuration files for the middleware kernel and includes modules for handling access rights of a user and user groups, the logic of formation of a dynamic dialog system, and the logic of data integrity support of subject-oriented problems, information resource cataloging, and creation of xml-schemes that would check incoming/ data for correctness.
At the level of data and applications the ICS infrastructure includes:
1.1. user passport;
1.2. context management system;
1.3. subject-oriented applications (structured and unstructured data).
At the informational and knowledge levels it includes:
2.1. the tools for working with the RDF-schemas and ontologies (problem ontologies, subject-domain ontologies);
2.2. the modules of dynamic formation of metadata while handling it;
2.3. the knowledge base formed by subject-oriented applications; semantic search in this knowledge base.
Our current version of infrastructure at the data level is built with the use of standard tools (http-server Apache, DBMS MySQL, PHP). In this paper, we also discuss key functionalities of the next in series middleware version that supports the information level and the knowledge level. It is implemented in Java and uses a servlet-container Tomcat, an integrated framework STRUTS, and DBMS that supports the JDBC-technology.
А.Ю.Ахлестин, Фазлиев А.З.,
Промежуточное программное обеспечение для Интернет ориентированных ИВС,
Труды 12 Байкальской Международной конференции “Информационные и математические технологии”, ч.2, Редактор(ы) Массель Л.В.,
Иркутск, 2007, Страницы 197-203.
Лаврентьев Н.А., Фазлиев А.З.,
Учет вмешательства в системах управления потоками работ,
Вычислительные Технологии, 2008, Т. 13, Страницы 12-18.
Лаврентьев Н.А., Привезенцев А.И., Фазлиев А.З.,
Информационная система для решения задач молекулярной спектроскопии. 4. Переходы в молекулах симметрии C2v и Cs,
Оптика атмосферы и океана, 2008, Т. 21, № 11, Страницы 957-962, http://ao.iao.ru/en/content/vol.21-2008/iss.11/?&annot=64.
Аннотация
Lavrent'ev N.A., Privezentsev A.I., Fazliev A.Z., Informational system for the solution of molecular spectroscopy problems. 4. Transitions in molecules of C2v and Cs symmetry, Atmospheric and Ocean Optics, vol. 21, 2008, No.11, p.836-841
A part of a molecular spectroscopy informational system has been designed and implemented on the basis applied ontology of tasks. A description of informational models of two tasks (direct and inverse) of finding the transitions, used for the creation of the informational system, has been presented. The filling of the data bases related to these tasks was done for water and water isotopomers.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Jonathan Tennyson, Peter F. Bernath, Linda R. Brown, Alain Campargue, Michel R. Carleer, Attila G. Császár, Robert R. Gamache, Joseph T. Hodges, Alain Jenouvrier, Olga V. Naumenko, Oleg L. Polyansky, Laurence S. Rothman, Robert A. Toth, Ann Carine Vandaele, Nikolai Zobov, Ludovic Daumont, Alexander Z. Fazliev, Tibor Furtenbacher, Iouli E. Gordon, Semen N. Mikhailenko, Sergei V. Shirin,
IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part I. Energy Levels and Transition Wavenumbers for H217O and H218O,
Journal of Quantitative Spectroscopy and Radiation Transfer, 2009, Volume 110, Issue 9, Pages 573-596,
DOI: 10.1016/j.jqsrt.2009.02.014.
Annotation
This is the first part of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependence and energy levels, with associated critically-reviewed assignments and uncertainties, for all the main isotopologues of water. The present article contains energy levels and data for line positions of the singly substituted isotopologues H217O and H218O. The procedure and code MARVEL, standing for Measured Active Rotational-Vibrational Energy Levels, is used extensively in all stages of determining the validated levels and lines and their self-consistent uncertainties. The spectral regions covered for both isotopologues H217O and H218O are 0–17125 cm−1 . The energy levels are checked against ones determined from accurate variational calculations. The number of critically evaluated and recommended levels and lines are respectively 2687 and 8614 for H217O, and H218O 4839 and 29364. The extensive lists of MARVEL lines and levels obtained are deposited in the Supplementary Material, as well as in a distributed information system applied to water, W@DIS, where they can easily be retrieved. A distinguishing feature of the present evaluation of water spectroscopic data is the systematic use of all available experimental data and validation by first-principles theoretical calculations.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
A.Fazliev, A.Privezentsev, J.Tennyson,
Semantic metadata application for information resources systematization in water spectroscopy,
Geophysical Research Abstracts, Vol. 11, EGU2009-10783, EGU General Assembly 2009,
Vienna, EGU, 2009, http://meetingorganizer.copernicus.org/EGU2009/EGU2009-10783.pdf.
Annotation
The information and knowledge layers of information-computational system for water spectroscopy are described. Semantic metadata for all the tasks of domain information model that are the basis of the layers have been studied. The principle of semantic metadata determination and mechanisms of the usage during information systematization in molecular spectroscopy has been revealed. The software developed for the work with semantic metadata is described as well.
Formation of domain model in the framework of Semantic Web is based on the use of explicit specification of its conceptualization or, in other words, its ontologies. Formation of conceptualization for molecular spectroscopy was described in Refs. 1, 2. In these works two chains of task are selected for zeroth approximation for knowledge domain description. These are direct tasks chain and inverse tasks chain. Solution schemes of these tasks defined approximation of data layer for knowledge domain conceptualization. Spectroscopy tasks solutions properties lead to a step-by-step extension of molecular spectroscopy conceptualization. Information layer of information system corresponds to this extension.
An advantage of molecular spectroscopy model designed in a form of tasks chain is actualized in the fact that one can explicitly define data and metadata at each step of solution of these molecular spectroscopy chain tasks. Metadata structure (tasks solutions properties) in knowledge domain also has form of a chain in which input data and metadata of the previous task become metadata of the following tasks. The term metadata is used in its narrow sense: metadata are the properties of spectroscopy tasks solutions. Semantic metadata represented with the help of OWL 3 are formed automatically and they are individuals of classes (A-box). Unification of T-box and A-box is an ontology that can be processed with the help of inference engine.
In this work we analyzed the formation of individuals of molecular spectroscopy applied ontologies as well as the software used for their creation by means of OWL DL language. The results of this work are presented in a form of an information layer and a knowledge layer in W@DIS information system
A.Fazliev, A.Kozodoev, N.Lavrentiev, A.Privezentsev, J.Tennyson,
Data and metadata schemes in chains of direct and inverse problems in spectroscopy of water,
Geophysical Research Abstracts, Vol. 11, EGU2009-10857, EGU General Assembly 2009,
EGU, 2009, http://meetingorganizer.copernicus.org/EGU2009/EGU2009-10857.pdf.
Annotation
An idea to develop procedure knowledge domain model in a form of task net in information system has been proposed. Tasks solutions are interpreted as data. Solution properties are regarded as metadata.Water spectroscopy is a knowledge domain in which a good approximation for task net would be a pair of chains of direct and inverse tasks. In such an approximation data schemes are the basis of knowledge domain conceptualization. Data scheme represents the next level of water spectroscopy representation granulation. The work describes metadata and data schemes for eight tasks of molecular spectroscopy.
The importance of results of water spectroscopy is great. Precise and valid information on water is necessary in many applied knowledge domains such as atmospheric optics, astronomy, atmospheric radiation and so on. The report describes metadata and data layer in W@DIS information system oriented on information representation. An important feature of the ICS is its spectral data validity check realized in the explicit form.
The main sets of molecules spectral characteristics available to consumers have been formed in the last forty years. These are such data banks as HITRAN1, GEISA2 and others. Data on spectral line parameters and interfaces for their operation appeared for the first time in the Internet in “Atmospheric gases spectroscopy”3 information system. In the above works this data representation in a form of files and interfaces for their operation hasn’t solve the main problem (in our opinion) of spectral data in the information systems. This is the problem of creation of accessible applications developed to check the validity of data gathered in an information system. One of the components necessary for automatic data validity check is the presence of computer processable initial results of measurements and calculations. Bibliographic references that can simplify the solution of this task are present in the explicit form in data files presented by Hitran and GEISA. However, they lack initial data related to these references.
Фазлиев А.З., Привезенцев А.И., Козодоев А.В. , Лаврентьев Н.А., Ахлёстин А.Ю. , Császár A.G., Tennyson J.,
Информационная система «W@DIS», ориентированная на представление семантических метаданных в спектроскопии воды,
Оптическая спектроскопия и стандарты частоты. Атомная и молекулярная спектроскопия: коллективная монография, Редактор(ы) Е.А.Виноградов, Л.Н.Синица,
Томск, Издательство ИОА СО РАН, 2009, Страницы 432-443.
Аннотация
Fazliev A.Z., Privezentsev A.I., Kozodoev A.V. , Lavrentiev N.A., Akhlyostin A.Yu., Császár A.G., Tennyson J.,
Information system "W@DIS" oriented tor representation of semantic metadata in water spectroscopy,
in Optical spectroscopy and frequencies standards. Atomic and molecular spectroscopy, Tomsk, 2009, IOA Publishing, p.432-443 (in Russian)
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Фазлиев А.З.,
Рассуждения о понятии «онтология»,
Труды симпозиума "Онтологическое моделирование", Звенигород, 19-20 мая 2008 г., Редактор(ы) Калиниченко Л.А.,
Москва, ИПИ РАН, 2008, Страницы 278-296.
Аннотация
Применение онтологий при проектировании, реализации и эксплуатации информационно-вычислительных систем является фактом. Значительное число докладов на конференциях и монографий, вышедших за пределами России, позволяют представить общую картину решения проблем описания концептов и отношений, анализа предметных областей, построения концептуализаций, формирования языков спецификаций, анализа логик, используемых в разных представлениях знаний и т.д.. Значительное число этих работ использует определение понятия «онтология», предложенное N.Guarino. В работе дан обзор работ, позволяющий в более явной и полной форме представить термины и понятия, использованные N.Guarino в его работах.
Sergei V. Shirin, Nikolay F. Zobov, Roman I. Ovsyannikov, Oleg L. Polyansky, and Jonathan Tennyson,
Water line lists close to experimental accuracy using a spectroscopically determined potential energy surface for H216O, H217O, and H218O,
Journal of Chemical Physics, 2008, Volume 128, Article 224306,
DOI: 10.1063/1.2927903.
Annotation
Linelists of vibration-rotation transitions for the H216O, H217O, and H218Oisotopologues of the water molecule are calculated, which cover thefrequency region of 0–20 000 cm−1 and with rotational states up toJ=20 (J=30 for HO). These variational calculations are based ona new semitheoretical potential energy surface obtained by morphing ahigh accuracy ab initio potential using experimental energy levels. Thispotential reproduces the energy levels with J=0, 2, and 5used in the fit with a standard deviation of 0.025 cm−1.Linestrengths are obtained using an ab initio dipole moment surface.That these line lists make an excellent starting point forspectroscopic modeling and analysis of rotation-vibration spectra is demonstrated bycomparison with recent measurements of Lisak and Hodges [J. Mol.Spectrosc. (unpublished)]: assignments are given for the seven unassigned transitionsand the intensity of the strong lines are reproduced towith 3%. It is suggested that the present procedure maybe a better route to reliable line intensities than laboratorymeasurements.
Journal
The Journal of Chemical Physics [J. Chem. Phys.], American Institute of Physics,
ISSN: 0021-9606, http://ojps.aip.org/jcpo/.
The purpose of The Journal of Chemical Physics is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. The Journal of Chemical Physics (JCP) is published four times per month (48 issues per year) by the American Institute of Physics.
The American Institute of Physics (AIP) is a 501(c)(3) not-for-profit membership corporation created for the purpose of promoting the advancement and diffusion of the knowledge of physics and its application to human welfare. It is the mission of the Institute to serve the sciences of physics and astronomy by serving its member societies, by serving individual scientists, and by serving students and the general public.
Bykov A.D., Naumenko O.V., Rodimova O.B., Sinitsa L.N., Tvorogov S.D., Tonkov M.V., Fazliev A.Z., Filippov N.N., Information aspects of molecular spectroscopy, Tomsk, IAO SB RAS Publishing, 2008, 360 p.
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Privesentsev A.I.,
PhD Dissertation "Ontological knowledge base implementation and software for information resources description in molecular spectroscopy",
Tomsk State University, 2009, 238 Pages.
Annotation
Привезенцев Алексей Иванович
ОРГАНИЗАЦИЯ ОНТОЛОГИЧЕСКИХ БАЗ ЗНАНИЙ И ПРОГРАММНОЕ ОБЕСПЕЧЕНИЕ ДЛЯ ОПИСАНИЯ ИНФОРМАЦИОННЫХ РЕСУРСОВ В МОЛЕКУЛЯРНОЙ СПЕКТРОСКОПИИ
Специальность 05.13.11 – Математическое и программное обеспечение вычислительных машин, комплексов и компьютерных сетей
Диссертация на соискание ученой степени кандидата технических наук
Томск, 2009
Лаврентьев Н.А., Макогон М.М., Фазлиев А.З.,
Сравнение спектральных массивов данных HITRAN и GEISA с учетом ограничения на опубликование спектральных данных,
Оптика атмосферы и океана, 2011, Т. 24, № 4, Страницы 279-292.
Аннотация
Обоснована необходимость применять ограничения опубликования спектральных данных по отношению к экспертным массивам спектральных данных, и описаны ограничения на вакуумные волновые числа, используемые в процедуре декомпозиции информационных ресурсов по первичным опубликованным данным. Показано, что в экспертных массивах данных HITRAN и GEISA части, относящиеся к изотопомерам молекулы воды, содержат устаревшие данные (с низкой точностью нахождения вакуумных волновых чисел).
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
Половцева Е.Р., Лаврентьев Н.А., Воронина С.С., Науменко О.В., Фазлиев А.З.,
Информационная система для решения задач молекулярной спектроскопии. 5. Колебательно-вращательные переходы и уровни энергии молекулы H2S,
Оптика атмосферы и океана, 2011, Т. 24, № 10, Страницы 898-905.
Аннотация
Проведены верификация, систематизация и размещение в информационной системе W@DIS всех имеющихся на данный момент опубликованных данных, полученных различными авторами из анализа колебательно-вращательных спектров высокого разрешения сероводорода и его изотопомеров. Интерфейс системы позволяет быстро и эффективно находить нужную информацию по заданным критериям. Информационная система W@DIS содержит в настоящее время наиболее полную и достоверную в сравнении с другими базами данных информацию по колебательно-вращательным переходам и уровням энергии молекулы сероводорода. Систематизированные данные могут служить исходной информацией для задач теоретической спектроскопии, химии, атмосферных задач и других приложений.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
J. Tennyson, P. F. Bernath, L.R. Brown, A.Campargue, A.G. Császár, L. Daumont, R. R. Gamache, J.T. Hodges, O.V. Naumenko, O.L. Polyansky, L.S. Rothman, R.A. Toth, A. C. Vandaele, N. F. Zobov, S. Fally, A.Z. Fazliev, T.Furtenbacher, I.E. Gordon, Shui-Ming Hu, S.N. Mikhailenko, and B.A. Voronin,
IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II: Energy levels and transition wavenumbers for HD16O, HD17O, and HD18O,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2010, Volume 111, Issue 15, Pages 2160-2184,
DOI: 10.1016/j.jqsrt.2010.06.012.
Annotation
XVIth Symposium on High Resolution Molecular Spectroscopy (HighRus-2009), XVIth Symposium on High Resolution Molecular Spectroscopy
This is the second of a series of articles reporting critically evaluated rotational–vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This article presents energy levels and line positions of the following singly deuterated isotopologues of water: HD16O, HD17O, and HD18O. The MARVEL (measured active rotational–vibrational energy levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0–22 708, 0–1674, and 0–12 105 cm−1 for HD16O, HD17O, and HD18O, respectively. For HD16O, 54 740 transitions were analyzed from 76 sources, the lines come from spectra recorded both at room temperature and from hot samples. These lines correspond to 36 690 distinct assignments and 8818 energy levels. For HD17O, only 485 transitions could be analyzed from three sources; the lines correspond to 162 MARVEL energy levels. For HD18O, 8729 transitions were analyzed from 11 sources and these lines correspond to 1864 energy levels. The energy levels are checked against ones determined from accurate variational nuclear motion computations employing exact kinetic energy operators. This comparison shows that the measured transitions account for about 86% of the anticipated absorbance of HD16O at 296 K and that the transitions predicted by the MARVEL energy levels account for essentially all the remaining absorbance. The extensive list of MARVEL lines and levels obtained are given in the Supplementary Material of this article, as well as in a distributed information system applied to water, W@DIS, where they can easily be retrieved. In addition, the transition and energy level information for H217O and H218O, given in the first paper of this series [Tennyson, et al. J Quant Spectr Rad Transfer 2009;110:573–96], has been updated.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
Фазлиев А.З.,
Развитие информационных систем в ИОА СО РАН,
Оптика атмосферы и океана, 2009, Т. 22, Выпуск 10, Страницы 988–992.
Аннотация
Дан краткий обзор развития информационных систем по молекулярной спектроскопии и атмосферной радиации, созданных в ИОА СО РАН за последние 25 лет. Информационные системы по молекулярной спектроскопии описаны с разных точек зрения: функциональной, структурной и технологической.
Fazliev A.Z. Development of the information systems at Institute of Atmospheric Optics SB RAS, Atmospheric and Oceanic Optics, vol.22, 2009, No.10, p.988–992
A brief review of information systems development during the last 25 years is presented. The evolution of molecular spectroscopy information systems is described from different points of view: structural, functional, and technical implementation.
Журнал
Оптика атмосферы и океана [Оптика атм. и океана], Издательство ИОА СО РАН,
ISSN: 0869 - 5695, http://ao.iao.ru.
English version (Atmospheric and Ocean Optics), former Atmospheric Optics
Издательство
Издательство ИОА СО РАН.
English (IAO Publishing)
O. V. Naumenko, L. R. Brown, A. Campargue, S.-M. Hu, E. R. Polovtseva, A. Z. Fazliev, S. A. Tashkun,
Critical Evaluation of the Vibrational-Rotational Transitions of Hydrogen Sulfide and its Isotopologues from 0 to 16500 cm−1,
Proc. of HITRAN Database Conference, Cambridge, 16-18 June 2010,
Cambridge, 2010, Pages 76.
Annotation
More than 30000 rovibrational transitions of the H232S, H234S, H233S, HD32S and D232S molecules from 35 literature sources have been collected and critically evaluated based on the effective Hamiltonian calculations in the 0-16500 cm−1 spectral region. The consistent set of rovibrational energy levels has been derived for each considered isotopologue from the solution of the Rydberg-Ritz system of linear equations using the RITZ computer code. For the main isotope species H232S , more than 7000 precise energy levels and associated uncertainties have been obtained. The (000) energy levels have been modeled with an accuracy close to experimental value using the generationfunctions approach. Detailed and accurate absorption spectra of the H232S, H234S, and H233S molecules have been generated in the 2000-7000 cm−1 region from the derived sets of the experimental upper and lower energy levels and transitions intensities calculated within the effective Hamiltonian approach using published dipole moment parameters. The numerical information obtained has been deposited in Internet accessible information system W@DIS (http://wadis.saga.iao.ru).
S. S. VORONINA, A. Z. FAZLIEV, S. N. YURCHENKO,
SYSTEMATIZATION OF THE PUBLISHED SPECTROSCOPIC PARAMETERS OF AMMONIA,
Program and abstracts of 22-nd Colloquium on High-Resolution Molecular Spectroscopy, Dijon, France, August 29-September 2, 2011,
Dijon, 2011, Pages 163.
Annotation
This work is a continuation of the systematization of the spectroscopic information on the water molecule initiated recently.1 Our goal is an expert library of spectroscopic molecular data. In this contribution we will report our progress on the construction of an expert data set for the ammonia molecule. A construction of a spectroscopic expert data set can be divided into three major parts summarized in the case of our ammonia project as follows. During the first stage we have collected parameters of the spectral lines for 14NH3 and most of its isotopologues for different broadening gases from more than 200 publications. About 100 000 transitions of 14NH3, 15NH3, 15ND3, 14ND3, and 14NT3 have already been included into our database covering the frequency range of 0–6 800 cm−1 (14NH3 and 15NH3). We adopt the ‘normal mode’ notation scheme for quantum numbers as in Hitran 2008. At the second stage we have created a knowledge base as a part of the information system Am@IS containing all publications on the spectroscopy of ammonia available in the literature. Such kind of knowledge base presently exists only of water,2 hydrogen sulfide, and carbon dioxide.3 The transition frequencies and quantum numbers systemized at this stage can be used to check different expert data sets (for example, the expert data decomposition for water4). We have also conducted a statistical survey to characterize the quality of all data collected in our information system on ammonia. During the third stage we will analyze these data for the consistency in order to spot the experimental outliers. The improved data set will be then used to construct an automatic expert database of ammonia.
We thank Prof. J.Tennyson for his help. Support from RFBR (grant 11-07-00660) is also gratefully acknowledged.
1 J.Tennyson, P.F.Bernath, L.R.Brown, et al., J. Quant. Spectrosc. Radiat. Transfer, 110, 573(2009); ibid. 111, 2160 (2010).
2 A.Fazliev, A.Privezentsev, D.Tsarkov, and J.Tennyson, Computed Knowledge Base for Description of Information Resources of Water Spectroscopy,
http://www.webont.org/owled/2010/.
3 CO2 Knowledge Base, http://wadis.saga.iao.ru/co2/ontology/.
4 N.A. Lavrentiev, M.M. Makogon, A.Z. Fazliev, Atmos. Ocean Optics, 24 (2011).
В работе представлено описание основных понятий, использованных при построении информационной системы трехслойной архитектуры. Слой знаний этой системы содержит базу знаний, используемую приложениями для семантического поиска, интеграции и систематизации (частично автоматической) информационных ресурсов по количественной молекулярной спектроскопии. База знаний представлена в форме прикладных онтологий, с помощью которых решаются перечисленные выше задачи. Основное внимание сконцетрировано на интерпретации понятия «онтология», введенном в работах Н. Гуарино.
In this work we describe the main notions used in the development of a three-layer architecture system. The knowledge layer of this system contains a knowledge base which is used by the applications for semantic search, integratoin and systematization (partially automatic) of information resources on quantitative molecular spectroscopy. The knowledge base is presented in a form of applied ontologies used for the solution of the above tasks. This article is focused on the interpretation of the notion of "ontology" introduced in the works of N. Guarino.
Журнал
Электронные библиотеки [Электронные библиотеки], http://elbib.ru.
Перед Вами первый российский электронный журнал, ставящий своей задачей оперативное отражение теории и практики использования в России и за рубежом электронных библиотек - распределенных информационных систем, позволяющих обрабатывать, хранить, распространять, анализировать и организовывать поиск в разнообразных коллекциях электронных документов (текст, графика, аудио, видео и др.) через глобальные сети передачи данных.
Лаврентьев Н.А., Привезенцев А.И., Фазлиев А.З.,
Базы знаний для описания информационных ресурсов в молекулярной спектроскопии 2. Модель данных в количественной спектроскопии,
Электронные библиотеки, 2011, Т. 14, Выпуск 2, http://elbib.ru/index.phtml?page=elbib/rus/journal/2011/part2/LPF.
Аннотация
Представлена модель данных предметной области «Количественная спектроскопия», необходимая для построения информационной системы. В качестве языка описания использован XML. Основное внимание уделено характеристике сущностей и отношений, используемых в двух частях этой предметной области – «Вещество» и «Молекулярная спектроскопия». При спецификации семантики данных рассмотрены только конкретные свойства (Datatype) и ограничения на области их значений.
The data model is needed for implementation of the information system in domain of quantitative spectroscopy is represented. The extended makeup language (XML) was used for description of the data model. The entities and relations of two domains “Substance” and “Quantitative molecular spectroscopy” are in the focus of our interest. Under the specifications of data semantics only the datatype properties were used.
Журнал
Электронные библиотеки [Электронные библиотеки], http://elbib.ru.
Перед Вами первый российский электронный журнал, ставящий своей задачей оперативное отражение теории и практики использования в России и за рубежом электронных библиотек - распределенных информационных систем, позволяющих обрабатывать, хранить, распространять, анализировать и организовывать поиск в разнообразных коллекциях электронных документов (текст, графика, аудио, видео и др.) через глобальные сети передачи данных.
Привезенцев А.И., Царьков Д.В., Фазлиев А.З.,
Базы знаний для описания информационных ресурсов в молекулярной спектроскопии. 3. Формирование базовой и прикладной онтологии,
Электронные библиотеки, 2012, Т. 15, Выпуск 2, http://elbib.ru/index.phtml?page=elbib/rus/journal/2012/part2/PTF.
Аннотация
Статья посвящена описанию свойств решений задач в предметной области «Количественная спектроскопия» и детализирует результаты работы [1]. Для представления свойств решений задач используется язык OWL DL. В качестве примера рассмотрена прикладная онтология источников информации о свойствах решений прямой и обратной задачи нахождения вакуумных волновых чисел в молекулярной спектроскопии диоксида углерода и его изотопологов. Показано, что создание источника информации, характеризующих свойства решения задачи, позволяет классифицировать решения задач количественной спектроскопии и организовывать семантический поиск достоверных данных в публикациях. Дано краткое описание особенностей табличного метода используемого в машине вывода FACT++.
Computed knowledge base for description of information resources of molecular spectroscopy. 3. Basic and applied ontologies. Privezentsev A.I., Tsarkov D.V., Fazliev A.Z. This paper examines in details the results of the work has done in Ref [1]. The solution properties of "Quantitative spectroscopy" domain tasks article are described. OWL DL language is used for the presentation of the properties of tasks' solutions. An applied information sources' ontology on the solutions of direct and inverse tasks on the determination of vacuum wavenumbers in molecular spectroscopy of carbon dioxide and its isotopologues is demonstrated as an example. It is shown that the creation of the information sources characterizing tasks solutions' properties allows one to classify the solutions of quantitative spectroscopy tasks and to organize semantic search of valid data in publications. A short description of peculiarities of the table method used in FACT++ inference engine is presented.
Журнал
Электронные библиотеки [Электронные библиотеки], http://elbib.ru.
Перед Вами первый российский электронный журнал, ставящий своей задачей оперативное отражение теории и практики использования в России и за рубежом электронных библиотек - распределенных информационных систем, позволяющих обрабатывать, хранить, распространять, анализировать и организовывать поиск в разнообразных коллекциях электронных документов (текст, графика, аудио, видео и др.) через глобальные сети передачи данных.
A.Z. Fazliev, N.A.Lavrentiev, A.I.Privezentsev,
Publishing Tools for a Distributed Information System,
Proceedings of HITRAN Database Conference, Cambridge, 16-18 June 2010,
Cambridge, 2010, Pages 82.
Annotation
At present the competitive mechanisms of acquisition, interchange and retrieval of molecular spectroscopy digital data are e-mail, ftp-servers and the information systems based on Internet technologies. The information systems unite their resources by interchanging the data or by executing the queries to the resources of third-party information systems and thus turning into distributed information systemb, or socializing the metadata of these systems, in a virtual data centerc. The creation of collective use tools requires the unification of resources. In our report some features of publication tools, partially developed by our group in the framework of VAMDC projectd, are discussed. Two of them, namely, data validity and data manipulation, are the main topic of the report.
The verification of formal constraints on the physical quantities published in papers and their information representation in composite data sources is of particular interest in problems of data validity. The following two types of constraints are discussed. The first one is the restrictions on the values of physical quantities derived from the mathematical model of processes, in particular, selection rules. The results of the verification of more than 700 primary data sources related to water spectroscopy are discussed. Another type of restrictions relate to the fact of data publication (existence constraint).
The results of the checkup applied to Hitran data for a series of water isotopomers are discussed. These checkups are based on the data collected by IUPAC groupe. The problem of creation of an information system containing a complete set of published data for a series of atmospheric molecules is discussed. The state of the art of the problem developed in IAO SB RAS is described. Data manipulation tools are oriented on the data preparation for the solution of inverse problems of spectroscopy and the calculation of spectral functions. The tools provide the data retrieval in DIS, data transformation to different formats, and the execution of a set of binary operations. The tools will provide end-users possibility to develop and correct the composite data sets on the basis of published information. The typical restrictions used in these operations are discussed.
b A.D. Bykov, A.Z. Fazliev, N.N. Filippov et al., Geophysical Research Abstracts, SRef-ID: 1607-7962/gra/EGU2007-A-01906, 9, 01906 (2007)
c M.-L. Dubernet, Abstracts of Reports, XVI Symposium on High resolution Molecular Spectroscopy, 2009, Listvyanka, p.63 (2009)
d Virtual Atomic and Molecular Data Centre, http://vamdc.eu
e J.Tennyson, P.F.Bernath, L.R.Brown et al., JQSRT, 110, 573 (2009)
M.L. Dubernet, V. Boudon, J.L. Culhane, M.S. Dimitrijevic, A.Z. Fazliev, C. Joblin, F. Kupka, G. Leto, P. Le Sidaner, P.A. Loboda, H.E. Mason, N.J. Mason, C. Mendoza, G. Mulas, T.J. Millar, L.A. Nuñez, V.I. Perevalov, N. Piskunov, Y. Ralchenko, G. Rixon, L.S. Rothman, E. Roueff, T.A. Ryabchikova, A. Ryabtsev, S. Sahal-Brechot, B. Schmitt, S. Schlemmer, J. Tennyson, V.G. Tyuterev, N.A. Walton, V. Wakelam and C.J. Zeippen,
Virtual atomic and molecular data centre,
Journal of Quantitative Spectroscopy and Radiative Transfer, 2010, Volume 111, Issue 15, Pages 2151-2159,
DOI: 10.1016/j.jqsrt.2010.05.004.
Annotation
XVIth Symposium on High Resolution Molecular Spectroscopy (HighRus-2009), XVIth Symposium on High Resolution Molecular Spectroscopy
The Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu) is a European Union funded collaboration between groups involved in the generation, evaluation, and use of atomic and molecular data. VAMDC aims to build a secure, documented, flexible and interoperable e-science environment-based interface to existing atomic and molecular data. The project will cover establishing the core consortium, the development and deployment of the infrastructure and the development of interfaces to the existing atomic and molecular databases. It will also provide a forum for training potential users and dissemination of expertise worldwide. This review describes the scope of the VAMDC project; it provides a survey of the atomic and molecular data sets that will be included plus a discussion of how they will be integrated. Some applications of these data are also discussed.
As the world’s leading publisher of science and health information, Elsevier serves more than 30 million scientists, students, and health and information professionals worldwide.
We are proud to play an essential role in the global science and health communities and to contribute to the advancement of these critical fields. By delivering world-class information and innovative tools to researchers, students, educators and practitioners worldwide, we help them increase their productivity and effectiveness. We continuously make substantial investments that serve the needs of the global science and health communities.
G. Rixon, M. L. Dubernet, N. Piskunov, N. Walton, N. Mason, P. Le Sidaner, S. Schlemmer, J. Tennyson, A. Akram, K. Benson, J. Bureau, M. Doronin, C. Endres, U. Heiter, C. Hill, F. Kupka, L. Nenadovic, T. Marquart, G. Mulas, Y. Ralchenko, A. Shih, K. Smith, B. Schmitt, D. Witherick, V. Boudon, J. L. Culhane, M. S. Dimitrijevic, A. Z. Fazliev, C. Joblin, G. Leto, P. A. Loboda, H. E. Mason, C. Mendoza, T. J. Millar, L. A. Nunez, V. I. Perevalov, L. S. Rothman, E. Roueff, T. A. Ryabchikova, A. Ryabtsev, S. Sahal-Bréchot, V. G. Tyuterev, V. Wakelam and C. J. Zeippen,
VAMDC - The Virtual Atomic and Molecular Data Centre - A New Way to Disseminate Atomic and Molecular Data - VAMDC Level 1 Release,
Journal of Physics: Conference Series, 2011, Volume 1344, Pages 107-115,
DOI: 10.1063/1.3585810.
Annotation
The Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu/) is a European-Union-funded collaboration between groups involved in the generation, evaluation, and use of atomic and molecular data. VAMDC aims to build a reliable, open, flexible and interoperable e-science interface to existing atomic and molecular data. The project will cover establishing the core consortium, the development and deployment of the infrastructure and the development of interfaces to the existing atomic and molecular databases. This paper describes the organisation of the project and the achievements during its first year.
Journal
Journal of Physics: Conference Series [J. Phys.: Conf. Ser.], Institute of Physics Publishing,
e-ISSN: 1742-6596, http://iopscience.iop.org/1742-6596/.
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