MetaboloDerivatizer

Program download

MetaboloDerivatizer is available from here. MetaboloDerivatizer.

The example SMILES file (for batch conversion) can be downloaded from here. Example file.

Objective

Methoxyamine hydrochloride (MeOX) and N-Methyl-N-(trimethylsilyl)trifluoroacetamide (MSTFA) are commonly used for the derivatization of small molecules to decrease boiling points and increase stability for GC-MS analysis. Therefore, it is important to theoretically consider the TMS- and MeOX form of small molecules to predict their retention time- and fragmentation behaviours as well as to calculate their chemical properties. Therefore, the converter from the original structure form to the MeOX- and TMS derivative structure was developed. This converter accepts the SMILES code for structure description, and it generates the derivatized form as SMILES.

Please cite

  • Integrated strategy for unknown EI–MS identification using quality control calibration curve, multivariate analysis, EI–MS spectral database, and retention index prediction. Analytical Chemistry, 89, 6766-6773, 2017 [ACS link]

Overview of MetaboloDerivatizer program

Main window

Graphical user interface of MetaboloDerivatizer was simply developed for checking the compound structures. It provides two functions; one for single SMILES convert and the other for batch SMILES conversion.

Quick tutorial of the MetaboloDerivatizer program

1. Paste a SMILES code in TextBox of top-panel, then click 'Load'.-> The structure will be generated on the left-panel.
2. Click 'Convert', and then the derivatized from and the SMILES code will be generated.
* Three options: 1) R-NH2 -> R-N-2TMS, 2) R-NH2 -> R-NH-TMS (the usual form of amine-TMS at the general condition), and 3) R-NH2 -> R-NH2

1. Prepare SMILES list. (Do not put any header on the text, and prepare one SMILES in one row. *See the example file.
2. Click 'Batch convert', and the result will be generated in the same directory.
Back to Top