<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE article PUBLIC "-//NLM//DTD JATS (Z39.96) Journal Publishing DTD v1.3 20210610//EN" "JATS-journalpublishing1-3.dtd">
<article article-type="research-article" dtd-version="1.3" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xml:lang="ru"><front><journal-meta><journal-id journal-id-type="publisher-id">zhps</journal-id><journal-title-group><journal-title xml:lang="ru">Журнал прикладной спектроскопии</journal-title><trans-title-group xml:lang="en"><trans-title>Zhurnal Prikladnoii Spektroskopii</trans-title></trans-title-group></journal-title-group><issn pub-type="ppub">0514-7506</issn><publisher><publisher-name>B. I. Stepanov Institute of Physics of the National Academy of Sciences</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="doi">10.47612/0514-7506-2023-90-1-90-96</article-id><article-id custom-type="elpub" pub-id-type="custom">zhps-1221</article-id><article-categories><subj-group subj-group-type="heading"><subject>Research Article</subject></subj-group><subj-group subj-group-type="section-heading" xml:lang="ru"><subject>Статьи</subject></subj-group></article-categories><title-group><article-title>Применение линейного поиска для расчета канонического тензорного разложения спектров молекулярной флуоресценции</article-title><trans-title-group xml:lang="en"><trans-title>Implementation of Line Search for PARAFAC Analysis of Fluorescence Excitation-Emission Matrix</trans-title></trans-title-group></title-group><contrib-group><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Крылов</surname><given-names>И. Н.</given-names></name><name name-style="western" xml:lang="en"><surname>Krylov</surname><given-names>I. N.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Москва</p></bio><bio xml:lang="en"><p>Moscow</p></bio><email xlink:type="simple">timurla@laser.chem.msu.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Селиверстова</surname><given-names>И. В.</given-names></name><name name-style="western" xml:lang="en"><surname>Seliverstova</surname><given-names>I. V.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Москва</p></bio><bio xml:lang="en"><p>Moscow</p></bio><email xlink:type="simple">timurla@laser.chem.msu.ru</email><xref ref-type="aff" rid="aff-1"/></contrib><contrib contrib-type="author" corresp="yes"><name-alternatives><name name-style="eastern" xml:lang="ru"><surname>Лабутин</surname><given-names>Т. А.</given-names></name><name name-style="western" xml:lang="en"><surname>Labutin</surname><given-names>T. A.</given-names></name></name-alternatives><bio xml:lang="ru"><p>Москва</p></bio><bio xml:lang="en"><p>Moscow</p></bio><email xlink:type="simple">timurla@laser.chem.msu.ru</email><xref ref-type="aff" rid="aff-1"/></contrib></contrib-group><aff-alternatives id="aff-1"><aff xml:lang="ru"><institution>Московский государственный университет имени М. В. Ломоносова</institution></aff><aff xml:lang="en"><institution>Lomonosov Moscow State University</institution></aff></aff-alternatives><pub-date pub-type="collection"><year>2023</year></pub-date><pub-date pub-type="epub"><day>04</day><month>02</month><year>2023</year></pub-date><volume>90</volume><issue>1</issue><fpage>90</fpage><lpage>96</lpage><permissions><copyright-statement>Copyright &amp;#x00A9; Крылов И.Н., Селиверстова И.В., Лабутин Т.А., 2023</copyright-statement><copyright-year>2023</copyright-year><copyright-holder xml:lang="ru">Крылов И.Н., Селиверстова И.В., Лабутин Т.А.</copyright-holder><copyright-holder xml:lang="en">Krylov I.N., Seliverstova I.V., Labutin T.A.</copyright-holder><license xml:lang="ru" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>Данная работа распространяется под лицензией Creative Commons Attribution 4.0.</license-p></license><license xml:lang="en" license-type="creative-commons-attribution" xlink:href="https://creativecommons.org/licenses/by/4.0/" xlink:type="simple"><license-p>This work is licensed under a Creative Commons Attribution 4.0 License.</license-p></license></permissions><self-uri xlink:href="https://zhps.ejournal.by/jour/article/view/1221">https://zhps.ejournal.by/jour/article/view/1221</self-uri><abstract><p>Выделение групп флуорофоров в растворенном органическом веществе с помощью канонического тензорного разложения PARAFAC трехмерных спектров флуоресценции возбуждение/испускание широко используется при изучении природных вод, однако его расчет, особенно на стадии валидации, требует очень больших временных затрат. Рассмотрены несколько стратегий ускорения канонического тензорного разложения для спектров молекулярной флуоресценции морских вод. Показано, что стратегии с оптимизацией большого количества параметров экстраполяции не позволяют достичь значительного ускорения из-за больших временных затрат на эту операцию. Предложено решение, когда оптимизация шага проводится для одной переменной один раз на несколько итераций алгоритма. Подобный подход позволяет достичь ускорения расчетов с использованием линейного поиска. Максимальное ускорение в 2.3 раза достигнуто при использовании стратегии линейного поиска, в которой шаг экстраполяции является степенной функцией номера итерации, хотя в этом случае на некоторых стадиях работы алгоритма наблюдается коллинеарность последовательных шагов. </p></abstract><trans-abstract xml:lang="en"><p>Recovery of fluorophore groups in dissolved organic matter using the PARAFAC canonical tensor decomposition of fluorescence excitation-emission matrix (EEM) is widely used in the study of natural waters. However, fitting the PARAFAC model, especially for its validation, is very time consuming. Several strategies for accelerating the PARAFAC fitting to the EEM of sea waters were considered. It was shown that strategies with optimization of a large set of hyperparameters do not result in significant acceleration due to high time costs for this operation. It was proposed to perform optimization for one variable once for several iterations of the algorithm. This approach made it possible to achieve acceleration of calculations using line search strategy. The maximum acceleration by 2.3 times was achieved for the line search strategy using the extrapolation step in a power function of the iteration number, although in this case, sequential steps are collinear at some stages of the algorithm. </p></trans-abstract><kwd-group xml:lang="ru"><kwd>молекулярная флуоресценция</kwd><kwd>трехмерные спектры испускание/возбуждение</kwd><kwd>флуорофоры</kwd><kwd>каноническое тензорное разложение PARAFAC</kwd><kwd>линейный поиск</kwd></kwd-group><kwd-group xml:lang="en"><kwd>molecular fluorescence</kwd><kwd>fluorescence excitation–emission matrix</kwd><kwd>canonical tensor decomposition PARAFAC</kwd><kwd>line search</kwd></kwd-group><funding-group><funding-statement xml:lang="ru">Работа выполнена при финансовой поддержке Российского фонда фундаментальных исследований (проект № 20-33-90280).</funding-statement></funding-group></article-meta></front><back><ref-list><title>References</title><ref id="cit1"><label>1</label><citation-alternatives><mixed-citation xml:lang="ru">R. M. Cory, D. M. McKnight. Environ. Sci. Technol., 39, N 21 (2005) 8142—8149</mixed-citation><mixed-citation xml:lang="en">R. M. Cory, D. M. McKnight. Environ. Sci. Technol., 39, N 21 (2005) 8142—8149</mixed-citation></citation-alternatives></ref><ref id="cit2"><label>2</label><citation-alternatives><mixed-citation xml:lang="ru">C. A. Stedmon, S. Markager, R. Bro. Marine Chem., 82, N 3-4 (2003) 239—254</mixed-citation><mixed-citation xml:lang="en">C. A. Stedmon, S. Markager, R. Bro. Marine Chem., 82, N 3-4 (2003) 239—254</mixed-citation></citation-alternatives></ref><ref id="cit3"><label>3</label><citation-alternatives><mixed-citation xml:lang="ru">О. Е. Родионова, А. Л. Померанцев. Успехи химии, 75, № 4 (2006) 302—321</mixed-citation><mixed-citation xml:lang="en">О. Е. Родионова, А. Л. Померанцев. Успехи химии, 75, № 4 (2006) 302—321</mixed-citation></citation-alternatives></ref><ref id="cit4"><label>4</label><citation-alternatives><mixed-citation xml:lang="ru">R. Bro. Chemometrics Intell. Lab. Systems, 38, N 2 (1997) 149—171</mixed-citation><mixed-citation xml:lang="en">R. Bro. Chemometrics Intell. Lab. Systems, 38, N 2 (1997) 149—171</mixed-citation></citation-alternatives></ref><ref id="cit5"><label>5</label><citation-alternatives><mixed-citation xml:lang="ru">C. M. Andersen, R. Bro. J. Chemometrics, 17, N 4 (2003) 200—215</mixed-citation><mixed-citation xml:lang="en">C. M. Andersen, R. Bro. J. Chemometrics, 17, N 4 (2003) 200—215</mixed-citation></citation-alternatives></ref><ref id="cit6"><label>6</label><citation-alternatives><mixed-citation xml:lang="ru">C. A. Stedmon, R. Bro. Limnology and Oceanography: Methods, 6, N 11 (2008) 572—579</mixed-citation><mixed-citation xml:lang="en">C. A. Stedmon, R. Bro. Limnology and Oceanography: Methods, 6, N 11 (2008) 572—579</mixed-citation></citation-alternatives></ref><ref id="cit7"><label>7</label><citation-alternatives><mixed-citation xml:lang="ru">C. J. Hillar, L.-H. Lim. J. ACM, 60, N 6 (2013) 45(1—39)</mixed-citation><mixed-citation xml:lang="en">C. J. Hillar, L.-H. Lim. J. ACM, 60, N 6 (2013) 45(1—39)</mixed-citation></citation-alternatives></ref><ref id="cit8"><label>8</label><citation-alternatives><mixed-citation xml:lang="ru">W. S. DeSarbo. An Application of PARAFAC to a Small Sample Problem, Demonstrating Preprocessing, Orthogonality Constraints, and Split-Half Diagnostic Techniques (Appendix), Rochester, New York, Social Science Research Network (1984)</mixed-citation><mixed-citation xml:lang="en">W. S. DeSarbo. An Application of PARAFAC to a Small Sample Problem, Demonstrating Preprocessing, Orthogonality Constraints, and Split-Half Diagnostic Techniques (Appendix), Rochester, New York, Social Science Research Network (1984)</mixed-citation></citation-alternatives></ref><ref id="cit9"><label>9</label><citation-alternatives><mixed-citation xml:lang="ru">I. N. Krylov, A. N. Drozdova, T. A. Labutin. Chemometrics Intell. Lab. Systems, 207 (2020) 104176</mixed-citation><mixed-citation xml:lang="en">I. N. Krylov, A. N. Drozdova, T. A. Labutin. Chemometrics Intell. Lab. Systems, 207 (2020) 104176</mixed-citation></citation-alternatives></ref><ref id="cit10"><label>10</label><citation-alternatives><mixed-citation xml:lang="ru">F. L. Hitchcock. J. Mathem. Phys., 6, N 1-4 (1927) 164—189</mixed-citation><mixed-citation xml:lang="en">F. L. Hitchcock. J. Mathem. Phys., 6, N 1-4 (1927) 164—189</mixed-citation></citation-alternatives></ref><ref id="cit11"><label>11</label><citation-alternatives><mixed-citation xml:lang="ru">В. С. Муха. Изв. НАН Беларуси. Сер. физ.-мат. наук, 50, № 2 (2016) 71—81</mixed-citation><mixed-citation xml:lang="en">В. С. Муха. Изв. НАН Беларуси. Сер. физ.-мат. наук, 50, № 2 (2016) 71—81</mixed-citation></citation-alternatives></ref><ref id="cit12"><label>12</label><citation-alternatives><mixed-citation xml:lang="ru">В. С. Муха. Изв. НАН Беларуси. Сер. физ.-мат. наук, 50, № 4 (2016) 53—60</mixed-citation><mixed-citation xml:lang="en">В. С. Муха. Изв. НАН Беларуси. Сер. физ.-мат. наук, 50, № 4 (2016) 53—60</mixed-citation></citation-alternatives></ref><ref id="cit13"><label>13</label><citation-alternatives><mixed-citation xml:lang="ru">R. Bro. Multi-way Analysis in the Food Industry, The Netherlands, University of Amsterdam (1998)</mixed-citation><mixed-citation xml:lang="en">R. Bro. Multi-way Analysis in the Food Industry, The Netherlands, University of Amsterdam (1998)</mixed-citation></citation-alternatives></ref><ref id="cit14"><label>14</label><citation-alternatives><mixed-citation xml:lang="ru">C. Paulick, M. N. Wright, R. Verleger, K. Keller. Chemometrics Intell. Lab. Systems, 137 (2014) 97—109</mixed-citation><mixed-citation xml:lang="en">C. Paulick, M. N. Wright, R. Verleger, K. Keller. Chemometrics Intell. Lab. Systems, 137 (2014) 97—109</mixed-citation></citation-alternatives></ref><ref id="cit15"><label>15</label><citation-alternatives><mixed-citation xml:lang="ru">P. Comon, X. Luciani, A. L. F. de Almeida. J. Chemometrics, 23, N 7-8 (2009) 393—405</mixed-citation><mixed-citation xml:lang="en">P. Comon, X. Luciani, A. L. F. de Almeida. J. Chemometrics, 23, N 7-8 (2009) 393—405</mixed-citation></citation-alternatives></ref><ref id="cit16"><label>16</label><citation-alternatives><mixed-citation xml:lang="ru">R. A. Harshman. UCLA Working Papers in Phonetics, 16 (1970) 1—84</mixed-citation><mixed-citation xml:lang="en">R. A. Harshman. UCLA Working Papers in Phonetics, 16 (1970) 1—84</mixed-citation></citation-alternatives></ref><ref id="cit17"><label>17</label><citation-alternatives><mixed-citation xml:lang="ru">M. Rajih, P. Comon, R. A. Harshman. SIAM J. Matrix Analysis and Applications, 30, N 3 (2008) 1128—1147</mixed-citation><mixed-citation xml:lang="en">M. Rajih, P. Comon, R. A. Harshman. SIAM J. Matrix Analysis and Applications, 30, N 3 (2008) 1128—1147</mixed-citation></citation-alternatives></ref><ref id="cit18"><label>18</label><citation-alternatives><mixed-citation xml:lang="ru">N. E. Helwig. Multiway: Component Models for Multi-Way Data, https://CRAN.R-project.org/package=multiway (дата обращения 24.06.2022)</mixed-citation><mixed-citation xml:lang="en">N. E. Helwig. Multiway: Component Models for Multi-Way Data, https://CRAN.R-project.org/package=multiway (дата обращения 24.06.2022)</mixed-citation></citation-alternatives></ref><ref id="cit19"><label>19</label><citation-alternatives><mixed-citation xml:lang="ru">W. S. Cleveland, S. J. Devlin. J. Am. Statist. Ass., 83, N 403 (1988) 596—610</mixed-citation><mixed-citation xml:lang="en">W. S. Cleveland, S. J. Devlin. J. Am. Statist. Ass., 83, N 403 (1988) 596—610</mixed-citation></citation-alternatives></ref><ref id="cit20"><label>20</label><citation-alternatives><mixed-citation xml:lang="ru">R. H. Byrd, P. Lu, J. Nocedal, C. Zhu. SIAM J. Sci. Comp., 16, N 5 (1995) 1190—1208</mixed-citation><mixed-citation xml:lang="en">R. H. Byrd, P. Lu, J. Nocedal, C. Zhu. SIAM J. Sci. Comp., 16, N 5 (1995) 1190—1208</mixed-citation></citation-alternatives></ref><ref id="cit21"><label>21</label><citation-alternatives><mixed-citation xml:lang="ru">R. P. Brent. Algorithms for Minimization without Derivatives, Mineola, New York, Dover Publications (2002)</mixed-citation><mixed-citation xml:lang="en">R. P. Brent. Algorithms for Minimization without Derivatives, Mineola, New York, Dover Publications (2002)</mixed-citation></citation-alternatives></ref><ref id="cit22"><label>22</label><citation-alternatives><mixed-citation xml:lang="ru">C. A. Andersson, R. Bro. Chemometrics Intell. Lab. Systems, 52, N 1 (2000) 1—4</mixed-citation><mixed-citation xml:lang="en">C. A. Andersson, R. Bro. Chemometrics Intell. Lab. Systems, 52, N 1 (2000) 1—4</mixed-citation></citation-alternatives></ref><ref id="cit23"><label>23</label><citation-alternatives><mixed-citation xml:lang="ru">K. R. Murphy, C. A. Stedmon, D. Graeber, R. Bro. Anal. Methods, 5, N 23 (2013) 6557</mixed-citation><mixed-citation xml:lang="en">K. R. Murphy, C. A. Stedmon, D. Graeber, R. Bro. Anal. Methods, 5, N 23 (2013) 6557</mixed-citation></citation-alternatives></ref><ref id="cit24"><label>24</label><citation-alternatives><mixed-citation xml:lang="ru">A. Zsolnay, E. Baigar, M. Jimenez, B. Steinweg, F. Saccomandi. Chemosphere, 38, N 1 (1999) 45—50</mixed-citation><mixed-citation xml:lang="en">A. Zsolnay, E. Baigar, M. Jimenez, B. Steinweg, F. Saccomandi. Chemosphere, 38, N 1 (1999) 45—50</mixed-citation></citation-alternatives></ref><ref id="cit25"><label>25</label><citation-alternatives><mixed-citation xml:lang="ru">A. N. Drozdova, I. N. Krylov, A. A. Nedospasov, E. G. Arashkevich, T. A. Labutin. Front. Marine Sci., 9 (2022)</mixed-citation><mixed-citation xml:lang="en">A. N. Drozdova, I. N. Krylov, A. A. Nedospasov, E. G. Arashkevich, T. A. Labutin. Front. Marine Sci., 9 (2022)</mixed-citation></citation-alternatives></ref></ref-list><fn-group><fn fn-type="conflict"><p>The authors declare that there are no conflicts of interest present.</p></fn></fn-group></back></article>
