UV/Vis⁺ Photochemistry Database - Reviews

Short Review about the 6^th Edition UV/Vis+ Spectra Data Base CD-ROM (2008)

The whole body of the UV/Vis+ Spectra Data Base is an invaluable tool to quickly find the most reliable and updated information about absorption cross-sections, spectral characteristics and/or photochemistry of a huge number of important molecules and radicals, particularly those relevant to atmospheric and environmental studies.

The Data Base project is a non-profit project, and therefore does not have all the functionalities that could be encountered in other systems. This is precisely what makes us, the generators of new data, feel the obligation to collaborate in order to improve its content. The database is a work in continuous progress and it deserves all our cooperation.

The content is exposed in a number of categories, which reflect rather accurately the type of substance treated, though in my opinion, radicals should have their own entry in order not to be buried together with many other molecules.

It is nevertheless, easy to work with the database, its menu is very friendly and it takes no more than a couple of minutes to get acquainted with the whole content.

In general, the work done and the service offered is absolutely appreciated by the scientific community.

Gustavo Argüello (Universidad Nacional de Córdoba, Argentina), July 2009.
Short Review on the 6th Edition of the UV/Vis+ Spectra Data Base CD-ROM by A. Noelle, G.K. Hartmann, A. Fahr, D. Lary, S. Le Calve, J.J. Orlando, A.C. Vandaele, R.P. Wayne, C.Y.R. Wu

The UV/Vis+ Spectra Data Base operates on-line since 2000 and every one or two years a mirror of the on-line database on CD-ROM is published. The 6th edition of the UV/Vis+ Spectra Data Base was published in October 2008 and compiles photochemical data in the gas, liquid, and solid phases of a large number of stable organic and inorganic species as well as radicals. The spectral information, which includes mainly absorption cross sections and quantum yields, covers the ultraviolet, visible, and, in a lesser extent, the near infrared regions. The division of the database by 23 groups of substances is an efficient way of finding what the user is looking for.
The interdisciplinary of this photochemistry database is well-known in the scientific community and provides an excellent interaction between different research areas. So, this database is an excellent tool for scientists who investigate on different fields such as atmospheric chemistry, astrophysics, agriculture, analytical chemistry, environmental chemistry, medicine, remote sensing, etc.
A proof of the feedback between the scientific advisory group and the database users is that the UV/Vis+ Spectra Data Base is constantly getting updated with data from published papers and provided from the users. Links to the data through the publisher is also of great use for the user.
As a user of the UV/Vis+ Spectra Data Base, I greatly appreciate the effort to maintain and update the on-line database with more interesting photochemical data.

Elena Jiménez (University of Castilla-La Mancha, Spain), September 2009.
Short review about the 6^th edition of the UV/VIS+ Spectra Data Base

This database contains absorption cross sections and quantum yields of many species under atmospheric conditions whose knowledge are essential for an accurate determination of photolysis rates, which are in turn important parameters for the chemical models of the atmosphere.

This database offers therefore a unique collection of spectroscopic and photochemical information of utmost interest to atmospheric scientists.

The database is organized such that accessing the data is achieved in a very simple, quick, and efficient way. The chronological ordering of the data (instead of alphabetical) as well as the dual finding mode -by categories or by CAS number- represents very useful and practical functionalities.

I greatly appreciate the fact that raw data initially coming from the literature are given, also with the direct link to their associated publication and hence to their original source. Old references for which no dataset is available are also archived, giving the opportunity to perform a detailed bibliographic review. This gives to the user a guarantee of transparency and independence of the compilation.

Such a non-profit initiative should be highly encouraged through support from the contributors and help from the users. A database is a work in constant evolution, and continuing efforts to improve and extend it must be pursued.

Sophie Fally (Belgian Institute for Space Aeronomy, Brussels, Belgium), December 2009.
Review of UV/Vis⁺ Spectra Data Base, 7th Edition (2010)

In its present seventh edition, the UV/Vis⁺ Spectra Data Base and its associated UV/Vis⁺ Photochemistry Database provide information about many hundreds of chemical compounds and even about fifty free radicals concerning their absorption spectra involving electronic transitions in the near infrared, visible, near and far ultraviolet regions and in some cases in the extreme ultraviolet. Such information is naturally useful in connexion with the photochemical properties of these compounds, and in reaction systems in which these compounds and radicals participate. The information is well organised, under 26 categories plus a small miscellaneous collection of 20 other compounds, so covering from H₂ to UF₆ with many organic compounds and free radicals, in gaseous, liquid and solid phases.

The use of this data base as a compact disk readable on a computer connected to internet bestows a great advantage of hyperlinks to the original papers in those cases in which the sources permit such access. In such a case, the computer connects automatically to the particular sources journal web site, authors web site, et cetera at which the relevant publication is available. There is an internally linked access to data on the disk based on a search through Chemical Abstract number of a particular compound, but no author index that might anyhow be of marginal utility. For journals and other depositories that do not permit direct access, the library of an institution or organisation typically enables electronic access according to the bibliographic data located through this data base.

The spectra service, also part of the information on the compact disk, presents lists of absorption coefficients of compounds in small increments of wave length or wavenumber, according to what authors included in their paper and provided to this compilation. The entire data base is an invaluable resource that enables one rapidly to locate reliable and current information about absorption cross sections, spectral and photochemical characteristics of important molecules and radicals, including many organic dyes. These data are particularly useful in connexion with research on atmospheric and environmental topics because so many oxide, peroxide and hydroxide species are here included.

Anybody who is undertaking research in spectrometry involving molecular electronic transitions or modeling photochemical processes is strongly advised to arrange access to this admirable data base. All authors of papers on, or including quantitative data on, spectral transitions in the visible or ultraviolet regions are likewise encouraged to submit promptly their papers and data for this compilation, so that global colleagues will quickly become aware of their accomplishments.

J. F. Ogilvie, Universidad de Costa Rica, and Simon Fraser University, Canada, June 2010.
Review of science-softCon UV/Vis⁺ Spectra Data Base (UV/Vis⁺ Photochemistry Database) 7^th Edition (2010),
Author: A. Noelle et al; Honorary Editor: J. Orphal

This database, a non-profit project, gives the scientific community access to the UV-Vis-spectral data for important classes of chromophoric compounds. The database is organized into 26 different groups, which include organic as well as inorganic compounds, and free radicals. Some of these groups are further subdivided into different categories, in order to facilitate easy and fast access to the content.

The UV/Vis+ Photochemistry Database, 7th Edition, includes complete references for the content and in some cases a web-link to the original documents. The database is split into two categorizes: 1) The literature service: It provides spectra data sheets with information concerning publication citation, important parameters, such as quantum yield, absorption cross-section, and extinction coefficients, all well organized at the investigated temperatures, and 2) the spectra service, which provides photochemical information and the tabulated UV-Vis spectral data. The database provides easy access, and compounds can be located based on alphabetical order, substance group, and the CAS number.

When searching for a specific spectrum of a compound (benzyl radical), one does not immediately find the spectrum itself, but rather information about the absorption cross-section at particular wavelengths. The same applies to other compound classes. This information is very relevant and important for atmospheric or environmental photochemists, but for molecular (organic) photochemists, it would generally be preferable to also have quick access to a full UV-Vis spectrum, or selected absorption maxima and their corresponding extinction coefficients. Fortunately, this full information is available for other classes of compounds, namely dyes, where complete information for both, absorption and emission spectra, is contained in the database. It would be nice to implement the same information throughout the entire database, which calls for additional contributors for this important and highly promising ongoing project for the photochemical community.

Werner M. Nau and Hamdy El Sheshtawy; Jacobs University Bremen, Germany, October 2010.

Review of the "UV/Vis+ Spectra Data Base" (7th edition, ISBN 978-3-00-030970-0)

This database contains more than 5700 data sheets of about 900 compounds and covers most compounds frequently encountered. In general, the database is very user friendly and easy to use. It may serve as an excellent source of UV/Vis spectra for people who needs a quick check on what has been published in the literature. I appreciate the tremendous effort that was put into this project to make this available and serve the community.

Strong Points:

1. Easy access through the internet or by using the CD-ROM.

2. Clear listing of publications, data sheet, and spectrum (listed in X-Y format).

3. Listed spectrum can easily be plotted using commercial software.

4. Compounds may be searched by CAS number or by categories.

Desired Improvements:

1. The completeness of the data base might need further improvement. I searched a few compounds (SO, CH₃O, CH₃OO, and H₂O) and found that at least some papers that I know were unlisted.

2. I also found that in the "atomic gas" category, there is no list of spectrum.

3. Although one can search by the CAS number, it would be nice that one can search by chemical formula, with the option to include additional elements. For example, the search function in the Chemistry Web-book of the NIST database is quite flexible.

4. Although one can easily use commercially available software to plot the spectrum using the provided X-Y list in "spectrum", it would be nice to have both the list and the actual spectrum. Sometimes, the grid provided is not fine enough to show the details.

5. I noticed that some papers are already linked to the original paper, but most are unlinked. I understand that there might be problems with copyright. However, if the paper cannot be linked directly, it would be convenient to link the paper to the publisher's web listing. If the reader's organization subscribes this journal, he will have access to the paper directly. A DOI number would also be useful.

Yuan-Pern Lee, Chair Professor of Applied Chemistry, National Chiao Tung University, Taiwan (November 2010)

Review of the science-softCon UV/Vis⁺ Spectra Data Base (8^th Edition) (2011) ISBN 978-3-00-036264-4

By A.Nölle, G.K. Hartmann, A. Fahr, D. Lary, S. Le Calvé, Y.P. Lee, P. Limao-Vieira, F.J. Martin-Torres, J.J. Orlando, F. Salama, A.C. Vandaele, R.P. Wayne, C.Y.R. Wu, J.B. Halpern.

This data base is the result, continuously updated, of a non-profit initiative gathering a broad scientific community to build and continuously improve and extend this UV/Vis⁺ Spectra Data Base.

In its 8^th Edition, it provides information (bibliographic and spectral) about more than nine hundred chemical compounds, including more than fifty free radicals, concerning mostly their photoabsorption spectra in the near infrared, visible, near to extreme UV spectral regions. Such a tool is extremely useful to a broad spectrum of research communities involved in widely spread areas such as analytical chemistry, photochemistry, atmospheric and environmental chemistry, astrophysics, biochemistry and fundamental research in chemistry and physics.

This data base is well organized giving very easy access to the spectroscopic data by a simple mouse click using the CD-ROM. The compounds are carefully classified into 27 substance groups and can be located as based on alphabetical order, molecular formula and/or CAS number.

Besides the spectral information (cross section or extinction coefficient as a function of wavelength or wavenumber) for a given compound this data base could be improved by displaying the spectrum itself, particularly for the numerous compounds represented by several spectra in this data base. This would allow the user to make a critical comparison of the data.

The spectral region covered by this data base includes ionization phenomena, dissociation with production of neutral radicals, etc occurring in the far and extreme UV. Though this data base covers the spectroscopy of neutral radicals (this part could be improved), it doesnt mention the spectral data about ions (or ionized radicals) for which an increasing number of data are available owing to increasing interest for these species.

R. Locht, University of Liege, Belgium, (November 2011)
Review of the science-softCon UV/Vis⁺ Spectra Data Base (8^th Edition) (2011) ISBN 978-3-00-036264-4
Many positive aspects may be noted about this database. Clearly, it is really a very helpful and useful source of information on spectral properties of molecules and radicals. The material is quite well-presented and that it provides the original literature references allows users to access the original data and that is good.

But, as is usual in the case of reviewers comments, nothing is perfect. First, it would be very helpful to users if the spectra were shown in figures and not only in tables of extinction coefficients. Secondly, certain relatively small free radical species are entirely absent from the data shown. And, of course, there are some errors. For example, under the photolysis of ethylene is listed a paper by H. Okabe and D. Becker on the photolysis of isobutane! Not quite the same molecule! This might be only a single example but some additional editing or proof-reading (admittedly a very time consuming effort) might be helpful.

Allan Laufer, NIST, Washington D.C., USA (November 2011)
Review of the CD-ROM "UV/Vis⁺ Spectra Data base", 8^th Edition (ISBN 978-3-00-036264-4)

This 8th edition provides very useful information over many hundreds of chemical compounds, including free radicals, concerning their absorption spectra involving electronic transitions. Of special interest, photoelectron spectra of many compounds are available.
The data can be searched by names in 27 categories as well as by their CAS number. The data are given in numerical form when possible, allowing users to draw the spectra by using any kind of graphical programme available. The coverage of the literature is very complete with very recent as well as old data.
For many compounds, a direct link to the original literature is provided when the CD-ROM is used with a computer connected to the Internet.
The data provided will be of great interest to workers active in many fields of such as, astrophysics, atmospheric chemistry, biochemistry, fundamental research in chemistry and physics, photochemistry.

Jacques Delwiche, University of Liège, Belgium, (December 2011)
Review of UV/Vis⁺ Spectra Database, 8^th edition (ISBN 978-3-00-036264-4)

The science-softCon spectral database provides a compilation of references to published spectra of a large number of gaseous and dissolved compounds. Particularly impressive is the extensive range of compounds in the database, including the absorption spectra of ionic compounds, atomic gases, VOCs, inorganic gases, radicals, and many larger organic molecules such as pesticides, major environmental pollutants, and dyes. The listed spectra extend from the near-IR to the vacuum-UV and photolysis quantum yields are provided where available.
This extensive collection of references to spectra is an important tool for scientists working in disciplines such as atmospheric science, combustion science, spectroscopy, and analytical chemistry, allowing them to find relevant spectra and references without having to search the primary literature directly. Full details of references, including the title of the article, are listed in chronological order for each compound. In addition, hyperlinks to many of the references expedite retrieving the original articles. Spectral data are provided in many cases, and spectra are available in graphical form for a smaller proportion of the compounds. A database search feature makes finding a given compound a quick and straightforward matter. Where the user is more interested in classes of compounds, these are logically grouped according to functional group or type of compound.

If the range of compounds is the most important feature of the database, some weaknesses of the database are also apparent. Where there are a large number of compounds in a given category, it can sometimes take a while to find a particular compound amid the large amount of information on the page. More importantly, the information provided is somewhat uneven for different compounds, and abstracts, hyperlinks, and spectral data are not consistently available. Graphs of spectra are too infrequent and do not follow a consistent format. The ability to quickly visualise absorption spectra is especially valuable in many contexts and would make the database more broadly useful. These criticisms aside, the database continues to provide a valuable resource to the community.

Dean Venables, Department of Chemistry, University College Cork, Ireland (January 2012)
Review of science-softCon UV/Vis⁺ Spectra Database (UV/Vis⁺ Photochemistry Database), 8^th Ed., 2011

The science-softCon UV/Vis+ Spectra Database (UV/Vis+ Photochemistry Database) is an extremely valuable and useful resource for finding literature on the electronic spectroscopy of a wide array of stable and transient compounds. It is an easy to navigate resource that would be helpful to any researcher or chemist who routinely uses electronic spectroscopy as a tool in their work. I would, however, echo the comments of the guest editor for the 8th edition that this clearly is a work in progress, and there are certainly areas for improvement. For example, while a separate section is devoted to radicals, information on specific radicals is also included in the individual sections (e.g., on halogenated alkanes) standardizing this would be helpful. Additionally, UV/Vis spectroscopic data exists for many transient species (complexes, ions, carbenes, nitrenes, ) beyond radicals, yet little of this data is incorporated in the database. Finally, actual spectral data is often not supplied, and increasing the amount of quantitative spectral information in the database is desirable.

Scott Reid, Department of Chemistry, Marquette University, USA (February 2012)

Review of science-softCon UV/Vis⁺ Spectra Database (UV/Vis⁺ Photochemistry Database), 9^th Ed., 2013 (ISBN 978-3-00-041177-9)

Distributed by Dr Andreas Noelle helpdesk@science-softcon.de

The latest Version of the Database is now available in CD-ROM format from Dr Noelle. This follows up the success of the 7^th and 8^th editions.

My contact with Dr Noelle first occurred several years ago, when he wrote requesting an electronic listing of the UV+VUV spectrum of one of the heterocyclic compounds which I had published. Basically, like many Authors who publish new spectroscopic data, I would prefer subsequent authors working in the same region of the electromagnetic spectrum, to have my original data, rather than scan the published material. Given the size reduction on publication, scanning is never likely to exactly reproduce the data, and may even degrade the data points. On the other hand, one doesnt want the trouble of having to supply a series of copies to individual Authors. So databases such as the above are very useful. Complementary access to the data base as a contributor of data, gives encouragement to the original Authors to provide the data from their publications. Thus, I have always sought the data from this source prior to using Scifinder, as a quick way to obtain a copy which can be directly plotted in a graphics package.

I was given the new Version 9 on a CD, the experience was immediately familiar. The CD contains 16 files, of which only two are of significant length, the EXE file (932KB) and the Index (733KB). On a Windows 7 PC, the autostart.exe opens easily, showing the names of the Editorial team.

The compounds in the database are shown in approximately 30 categories. The naming of these groups are not in the conventional types of chemical groupings, or even elements. Research chemists will have to decide which heading refers to the compound of interest to themselves. This may take a few minutes, and not be immediately obvious; for example, the three compounds furan (C₄H₄O), thiophene (C₄H₄S) and pyrrole (C₄H₄NH) occur in three different categories, and classifying furan as aromatic is very controversial; it is easily the least aromatic of this group of three!

In my instance, the common N-heterocycles are given in Organic Nitrogen Compounds; this group are categorised as Substances: Amides, Amines, Cyanides, Nitrates, Nitrites, Nitriles. The list of formulae is given, and the results can be immediately obtained by clicking on the formula. Thus as an example, C₂H₂N₂O immediately gives 1,2,5-oxadiazole, the full citation of Authors and Journal (Including the Abstract), and CAS Registry Number. The penultimate column gives a summary of the spectral range and resolution etc, while the last column gives the series of x,y-data-points. The units are eV and cross-section in the above case. Other units are given for some other molecules, nm and sigma(cm²/molecule) x 10^-20 some cases. Where the digital data column is empty, the full citation is available, making contact with the original Authors easy.

Dr Noelle and his team have done an excellent service to the scientific community in generating this database, and regularly extending it. To do so requires the cooperation of primary Authors, and this is important.

Dr Michael H. Palmer, School of Chemistry, University of Edinburgh, UK (May 2013)
Review of science-softCon UV/Vis⁺ Spectra Database (UV/Vis⁺ Photochemistry Database), 9^th Ed., 2013 (ISBN 978-3-00-041177-9)

The 9^th edition of the UV/Vis⁺ database, online at www.photochemistry.org, has now been published as a CD-ROM in March 2013. It continues and expands the work of Dr Noelle and co-workers to list the relevant papers listing absorption cross-sections of atmospherically-important molecules and radicals. Initially, this project started off to list simply the UV-Vis spectra of such molecules, but it has now expanded to other regions of the electromagnetic spectrum, perhaps of not such importance for atmospheric chemistry (e.g. the vacuum-UV), and to molecules / radicals that do not immediately have any obvious atmospheric significance (e.g. SF5Cl, to name but one).

The database gives the full reference to the paper, shows the relevant spectra and raw cross-section data (if available). Molecules and radicals are listed into 27 different groupings (including one for molecules that have not yet been categorised into one of the other groups!). Molecules are also listed by CAS number. Over 1000 different species are now listed, supported by 6900 spectra or data sheets and 1300 graphical spectra. For each molecule, if available, papers relating to secondary effects such as absolute quantum yield measurements and photolysis studies are listed.

I do not think that anyone would pretend that this database is meant to be a comprehensive listing of all the spectroscopic papers that relate to a particular molecule. I think it is particularly useful for the older references (e.g. up to 1990) relating to cross-section measurements on molecules, whereupon citation searching through Web of Knowledge, for example, can indicate later relevant papers. For the newer references, I suspect that Dr Noelle can only input what people send him, and for many molecules that I know about, perhaps through personal study, there do appear to be some notable absences. But that is our fault in omitting to send him information, not his!

But that is not to underestimate the importance and usefulness of this CD-ROM. I found it easy to navigate and interpret, and it will encourage me regularly to send in my papers to Dr Noelle for the 10^th edition, presumably in 2015.

Professor Richard Tuckett (University of Birmingham) / 11.6.13
Review of science-softCon UV/Vis⁺ Spectra Database (UV/Vis⁺ Photochemistry Database), 9^th Ed., 2013 (ISBN 978-3-00-041177-9)

Through the recently published 9th Edition CD, I have had my first experience with the science-softCon UV/Vis+ Spectra Data Base. I found it immediately easy to use, locating specific molecules through both the 28 "Substance Groups" and the CAS list of species. The articles for each molecule are listed chronologically, by authors, journal, and title, followed by a "Data Sheet" and, in about half the cases by a "Spectrum." The title section includes links to online abstracts in every case, and sometimes to the complete articles. In addition there are often links here to spectra in numerical or graphical form, sometimes both. (These links seem to replace the entries one might expect under "Spectrum;" it is not clear why they are not simply placed in that column. Also, the Data Sheets sometimes contain little additional information beyond that deducible from the title.)
As others have noted, the database is far from comprehensive, missing some molecules perhaps stemming from the emphasis on species of importance to atmospheric and environmental work as well as some key references for included molecules. Nonetheless, there is plenty here to constitute a very useful starting point for a newly initiated research project.

As with the earlier editions of the CD, this one represents a snapshot in time of the evolving online data base at www.uv-spectra.de. There one can find the same information in two forms: the "Literature Service" and the "Spectra Service." The former can be accessed free of charge and contains all the information up to and including the Data Sheet, but without the useful links to abstracts and the spectra. Access to the latter is by subscription only. However, as an incentive to encourage support and expansion of the data base, the editors offer free access to the complete "Spectra Service" to those who contribute their data to the archive. Since most of us are only too happy to have others use (and acknowledge) our data, this is certainly a win-win proposition! Evidently, others see it that way, too: I have learned that 80% of current database users fall in this category. That speaks well for the continued success of this project.

Joel Tellinghuisen, Department of Chemistry, Vanderbilt University, Nashville, TN (June, 2013)

Review of science-softCon UV/Vis⁺ Spectra Database (UV/Vis⁺ Photochemistry Database), 11^th Ed., 2017 (ISBN 978-3-00-055351-6)

As anyone who is engaged in scientific research today knows, before tackling a new problem, it is essential to have all the existing literature and information about the particular topic/species to be studied at hand. In this context, the science-softCon "UV/vis+ Spectra Data Base" is indeed a boon to researchers, not only in molecular spectroscopy and photochemistry, but also several other diverse fields where spectral information pertaining to molecules/radicals is desired. As a researcher in the area of VUV molecular spectroscopy I have personally referred to this database quite extensively and found it extremely useful. Ever since this project was initiated in 2000, there have been constant efforts by the editors to improve, expand and upgrade the database which has now grown into a large and comprehensive collection of spectroscopic data and literature covering a vast spectral region from IR to extreme UV. The latest (11th) edition of the database contains fairly exhaustive spectroscopic information on a wide range of molecules, conveniently classified, both by CAS numbers as well as different chemical groups like alkali compounds, aromatic compounds, pharmaceuticals, sulphur compounds, radicals, etc. for ease of searching. A unique feature of this particular database is that it has practically all the available published spectroscopic data (graphical as well as ASCII data) on a particular molecule in gas/liquid and solid phases as well as related photochemical information like quantum yields, millimetre wave data, free software package for atmospheric modelling, etc. Additionally there is an updated bibliography of all relevant papers right from early 1900s to the latest ones, pertaining to each molecule, arranged chronologically and with links to download the ones that are available online. The graphical interface is user friendly and self-explanatory and for further convenience, a short user manual and commonly used photochemical conversion factors are also provided. It may be noted that the database has both CD-ROM and online versions which are identical in their appearance and functions. In view of the costs that would be incurred in compiling and maintaining such a database it seems fair enough that access to the spectral data (in the form of a CD along with 6 months free access to online data) is charged, but access to the bibliography is free for all. Moreover, scientists who have contributed their data to the database have lifetime free access to the entire online database and there is a provision for permanent institutional access against a one-time payment. All in all, I find it to be currently one of the best databases available for molecular spectral data, comparable to the NIST database for atomic data.

Aparna Shastri, Atomic & Molecular Physics Division, BARC, Mumbai, India (May 2017)

UV/Vis+ Photochemistry Database

UV/Vis+ Photochemistry Database - Reviews

UV/Vis⁺ Photochemistry Database

UV/Vis⁺ Photochemistry Database - Reviews