Computational screening of environmental proxies in spectrometric patterns from humic acids
3 páginas, 3 referencias.-- Functions of Natural Organic Matter in Changing Environment presents contributions from the 16th Meeting of the International Humic Substances Society (IHSS 16) held in Hangzhou, China on September 9-14, 2012
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| Language: | English |
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Springer
2013
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| Subjects: | Humic substances, Degradation methods, Mass spectrometry, Multidimensional scaling, Partial least squares regression, Variable importance for projection, |
| Online Access: | http://hdl.handle.net/10261/73213 |
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dig-irnas-es-10261-732132019-08-06T09:27:06Z Computational screening of environmental proxies in spectrometric patterns from humic acids Almendros Martín, Gonzalo Hernández, Zulimar Sanz Perucha, Jesús González-Vila, Francisco Javier Knicker, Heike González-Pérez, José Antonio Humic substances Degradation methods Mass spectrometry Multidimensional scaling Partial least squares regression Variable importance for projection 3 páginas, 3 referencias.-- Functions of Natural Organic Matter in Changing Environment presents contributions from the 16th Meeting of the International Humic Substances Society (IHSS 16) held in Hangzhou, China on September 9-14, 2012 It is well known that humic acids (HAs) have a complex heterogeneous composition which depends not only on the precursor organic constituents but to large extent on the environmental factors in the soil system. In this study, an ‘omic’ approach was carried out taking advantage of the information from different data matrices obtained by analytical pyrolysis of HAs. It was intended to readily infer tentative environmental information avoiding complex, time-consuming spectral interpretations and supervised data processing. This approach is based on comparing the information extracted from data tables with compounds assemblages after HA degradation by (i) multivariate data treatments, mainly multidimensional scaling (MDS) and correspondence analysis, (ii) partial least squares (PLS) regression where the variable importance for projection (VIP) method was applied in order to identify the more informative chromatographic peaks and (iii) PLS-VIP method applied to ‘rebuilt pyrolysis-mass spectra’, i.e. to arrays consisting of one average mass spectra (2–60 min) of the total ion gas chromatogram. When the results obtained from approach (iii) were compared with those from approaches (i) and (ii), we realize the possibility for a tentative prediction of the relative amounts of almost all major families of degradation compounds and large number of individual compounds. Apart from this, a series of characteristics of HAs and whole soils (e.g. aromaticity, respiratory activity, extent of lignin alteration…) could be predicted with a variable success, not requiring previous interpretation of the mass spectra or integration of chromatographic peaks. The PLS-VIP plots in approach (iii) with the same format of a typical mass spectra lead to conclusions similar to MDS (used for variables ordination) or simple and multiple regressions, and illustrate the ion patterns relevant as regards to predicting soil and HA characteristics. Peer reviewed 2013-04-01T08:56:48Z 2013-04-01T08:56:48Z 2013 capítulo de libro http://purl.org/coar/resource_type/c_3248 Functions of Natural Organic Matter in Changing Environment I: 138-140 (2013) 978-94-007-5633-5 978-94-007-5634-2 http://hdl.handle.net/10261/73213 10.1007/978-94-007-5634-2_45 en http://dx.doi.org/10.1007/978-94-007-5634-2_45 none Springer |
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Humic substances Degradation methods Mass spectrometry Multidimensional scaling Partial least squares regression Variable importance for projection Humic substances Degradation methods Mass spectrometry Multidimensional scaling Partial least squares regression Variable importance for projection |
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Humic substances Degradation methods Mass spectrometry Multidimensional scaling Partial least squares regression Variable importance for projection Humic substances Degradation methods Mass spectrometry Multidimensional scaling Partial least squares regression Variable importance for projection Almendros Martín, Gonzalo Hernández, Zulimar Sanz Perucha, Jesús González-Vila, Francisco Javier Knicker, Heike González-Pérez, José Antonio Computational screening of environmental proxies in spectrometric patterns from humic acids |
| description |
3 páginas, 3 referencias.-- Functions of Natural Organic Matter in Changing Environment presents contributions from the 16th Meeting of the International Humic Substances Society (IHSS 16) held in Hangzhou, China on September 9-14, 2012 |
| format |
capítulo de libro |
| topic_facet |
Humic substances Degradation methods Mass spectrometry Multidimensional scaling Partial least squares regression Variable importance for projection |
| author |
Almendros Martín, Gonzalo Hernández, Zulimar Sanz Perucha, Jesús González-Vila, Francisco Javier Knicker, Heike González-Pérez, José Antonio |
| author_facet |
Almendros Martín, Gonzalo Hernández, Zulimar Sanz Perucha, Jesús González-Vila, Francisco Javier Knicker, Heike González-Pérez, José Antonio |
| author_sort |
Almendros Martín, Gonzalo |
| title |
Computational screening of environmental proxies in spectrometric patterns from humic acids |
| title_short |
Computational screening of environmental proxies in spectrometric patterns from humic acids |
| title_full |
Computational screening of environmental proxies in spectrometric patterns from humic acids |
| title_fullStr |
Computational screening of environmental proxies in spectrometric patterns from humic acids |
| title_full_unstemmed |
Computational screening of environmental proxies in spectrometric patterns from humic acids |
| title_sort |
computational screening of environmental proxies in spectrometric patterns from humic acids |
| publisher |
Springer |
| publishDate |
2013 |
| url |
http://hdl.handle.net/10261/73213 |
| work_keys_str_mv |
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