FulmerResearchLog

Bryan Fulmer Research Log Possible Topic:: Analytical (Possibly Mass Spec) Software Modeling / Molecular Modeling --- 17:49 Hours, 9/23/2011
 * [Do you mean software that predicts the fragmentation pattern? JCB]**

Change of Topic:: Inorganic (d/f-block metal) Studies using MALDI-MS. I have decided against the molecular modeling due to the privacy of the model I am working with.
 * [That works JCB]**

Also, molecule of choice: Benzoic Acid

Files Related to Benzoic Acid:

CRC Handbook:

Hawley's Condensed Chemical Dictionary (15th Edition): Hazmat Data for First Responders:

Merck Index:

Sax's Dangerous Properties of Industrial Materials (11th Edition, Vol 1-3):

Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens: Wiley Guide to Chemical Incompatibilities:

Sigma Aldrich MSDS Screen Capture

Screen Shot of Completion - 11/3/2011 - bjfulmer

Article Review:

Matrix-Assisted Laser Desorption Ionization Time of Flight Mass Spectrometry (MALDI/TOF MS) has been widely used for large biomolecule and polymer analyses. In this article, the authors explored the ability to obtain oxide states of transition metals using chelating agents as matrices in MALDI/TOF MS. The authors tested several matrices in order to determine the best chelation matrix inside the MALDI/TOF MS instrument. They then created standard spectra from Cu+ and Cu+2 from known oxides of Cu. This was able to show that the oxidation state can be obtained via MALDI/TOF MS. The authors then created reference spectra for Fe. They then used this information to determine and assign the oxidation state(s) in a piece of the mineral, pyrite. The authors claimed there was minimal and simple sample preparation for this method of analysis provided the ability to find the best chelating agents.

Reference: Matsumoto, K., et. al., Detection of Metal Oxides by MALDI/TOF MS, Journal of Mass Spectrometry, Vol 52, No. 6, 2004, 325-327.
 * [Cannot grade article summary without a valid DOI JCB]**


 * FAQ**

//1. Spectral Database for Organic Compounds SDBS (Web Link) //
- Advantages: This is a database filled with many spectra including Nuclear Magnetic Resonance (NMR), Mass Spectrometry (MS), Infrared (IR), Raman and Electron Spin Resonance (ESR). This also has the ability to search many different ways including open searches incase you are unsure of the exact compound.

- Disadvantages: As the title suggests, this is organic compounds, leaving out many compounds such as inorganic or organometallic type compounds. Many of the spectra in this database are predicted as opposed to experimental which may be different than students' actual spectra.

2. NIST Chemistry WebBook (Web Link)
- Advantages: This database has many compounds along with physical, chemical and spectral information. This database also has multiple states of the same spectrum (i.e. solid state vs liquid state IR).

- Disadvantages: Limited help field for searching. Some boolean logic can give overwhelming amount of results.

3. Sigma-Aldrich MSDS Search (Web Link)
- Advantages: Has multiple forms of the same chemical, such as different purities. Gives some similar chemicals along the bottom of a specific chemical's page. Appears to have a mobile phone application as well.

- Disadvantages: MSDS Sheets are not always the best sources for information. Less spectral information than sources 1 and 2. I have also found this website to be temperamental on a Mac computer.

4. Prentice Hall Textbook Chapter Web Material (Web Link)
- Advantages: Well labeled diagrams for understanding infrared spectroscopy. Student friendly IR information for common functional groups.

- Disadvantages: Limited to IR only. No other physiochemical or spectrochemical information.

5. Infrared Spectroscopy Information (Web Link)
- Advantages: Gives background information for IR and associated equations. Has examples of different functional groups and the IR information relating to them.

- Disadvantages: Also limited to IR only. Also no other physiochemical or spectrochemical information. Has a ".com" address, unable to be certain about its reliability over time.