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Topics - QizhiSu

MS-DIAL / An R package for compiling either EI or tandem mass libraries
Dear all,
I have developed an R package (mspcompiler) to compile either EI or tandem mass libraries from various sources into a single msp file that can be used in MS-DIAL. If you are interested in it, please feel free to try. Any questions and suggestions will be appreciated.
For EI libraries, the NIST library (if you have it installed) can be exported by Lib2NIST,  but the obtained msp file does not have retention index (RI) and SMILES which is now can be used to see the chemical structures in MS-DIAL. The mspcompiler package offers ways to add the SMILES and experimental RI (from your NIST installation). And you can also compile the RIKEN, MoNA, and SWGDRUG GC-MS libraries as well.
For tandem mass libraries, the NIST msms library (if you have NIST GC-MS library installed, you may probably have the NIST msms library as well, which might not be well recognized) can be organized with SMILES as well. In addition, you are able to add and re-organize the RIKEN, MoNA, and GNPS libraries as well.

Please read for more detail.

MS-DIAL / Processing GC x GC-MS data
Does anybody know if MS-DIAL is capable of processing GC x GC-MS data ?
If not, any recommended open-source tools?

MS-DIAL / Missing metadata in MS-FINDER
Dear Hiroshi,
 I recently found a tiny issue with the export function from  MS-DIAL. If a feature is identified by library match, then the exported feature in MS-FINDER is fine. If the feature is identified by post-identification, Metadata, e.g., formula, smiles, inchikey,  is correctly displayed, but the metadata is missing when exporting them to MSFINDER. Is it designed purposely?

MS-DIAL / MS-DIAL does not export MRMPROBES library correctly
I have a problem with exporting MRMPROBES library. I have manually curated my UPLC-QTOF-MS data and used the default parameters to export MRMPROBES library. However, the exported table looks weird and is not the same as my identified table (see attachments).

Does anybody have experience?

MS-DIAL / Question about MRMPROBES
Hello everyone,
I am new to MRMPROBES and I have something unclear. As I understand, it is a program designed for targeted quantification analysis, right? I have read the tutorial but didn't find something related to quantification settings, e.g. settings of calibration curves. Or maybe it is only designed to quantify the peak height/area of each metabolite but not concentrations? if so, what is the advantage to use it for DIA data rather than MSDIAL since MSDIAL calculates peak height/area of each metabolite already and we can simply use the area table exported from MSDIAL, no?

Any opinion is appreciated! And thanks in advance.

MS-DIAL / How to predict MS/MS spectrum of a given chemical that is not present in Pubchem
Dear all,
Does anybody know how to predict MS/MS spectrum of a given chemical that is not present in Pubchem by MS-FINDER?  I am working with oligomers which could be any combination of monomers, e.g. diethylene glycol (DEG), phthalic acid (PA), triethylene glycol (TEG). However,  many of them are not present in Pubchem, for example, cyclic TPA-EG-TPA-DEG. I am thinking if MS-FINDER can work like a MS/MS fragmentator that allows input of a given structure and give us the in-silico MS/MS spectrum?

Thanks in advance!

MS-DIAL / Some GC-MS peaks donot correctly aligned

I found that some GC-MS peaks do not align correctly. For example, benzaldehyde and 1.2.4-trimethylbenzene have quite difference spectra according to the NIST library, however they are aligned as one peak and only 1.2.4-trimethylbenzene is reported even though I have set 80% spectrum similarity for the alignment (please see the attachment). Does anybody know what is wrong here?

thanks in advance.
MS-DIAL / Which data formats are supported by IBFconverter?
Hi everyone,
I obtained ion mobility data from Waters Vion instrument, but all data is managed by .uep format. I can now export data by MSconvert. But .XML file is not supported by IBFconverter. Does anybody know which data formats are supported by IBFconverter?

all the best,
MS-DIAL / Few questions about MS-FINDER
Dear Hiroshi Tsugawa,
I have a few questions about using MS-FINDER, could you please help?
1. Does it allow deleting files from the file navigator? I think it will be very nice to have this function.
2. Does it allow exporting results as .MSP file without peak annotation?  I understand that the peak annotation is helpful to get cleaner spectra when building a library. But sometimes the spectrum seems to be overcleaned that the cleaned spectrum is not representative.
3. when exporting .MSP file from MS-LIMA, the obtained .MSP file has descriptions about each peak that is annotated by MS-FINDER. I have tried that, this .msp file can be used for MS-DIAL, but I am just thinking this information seems not necessary for a library no? can we export the .msp file without these descriptions?

all the best,
Qizhi Su
MS-DIAL / Processing CCS files from Waters Vion ?
Hello everyone,
MS-DIAL now is capable to process ccs profile. Does anyone have experiences to work with Waters Vion ccs file (UNIFI)? how can I export data from UNIFI and then process them in MS-DIAL?

best regards,
Qizhi Su
MS-DIAL / MS-DIAL crash when openning corrDec spectra
Hi Hiroshi Tsugawa,
it is a little bit weird that MS-DIAL crashes when I try to show CorrDec spectra. it only works when I open the defaual spot, and when I open it for other spots, it crashes.

by the way, MS2Dec and CorrDec are two different deconvolution algorithms. so our MS spectra can only be deconvoluted by one of them but not the combination? and we have to check CorrDec one by one?

all the best.

MS-DIAL / Few issues about MSDIAL and MSFINDER
here are some issues and my own expectations for MSDIAL and MSFINDER.

MS-DIAL (data independent LC-MS/MS)
   a. When dealing with Waters MSE data, in my experience, it is better to remove function 3 files (_FUNC003.DAT, _FUNC003.IDX, AND _FUNC003.STS, they are for the lockmass) from the *.raw file before converting into *.abf file for MSIDAL processing. Otherwise, the deconvoluted MS/MS spectra might weird. 
   b. There is always an error "library information should be imported". But I have MSP library downloaded from RIKEN, and use it for the identification. Is it only available when the spot hit any library?
   c. I am wondering if MSDIAL allows manually identification of any feature since the requisite of uploading spectra to MoNA is that the feature has to be fully identified. If I wanna submit the spectrum of a compound, I know which spot is the compound, but how can I assign metadata to that spot and then submit it? And I think it will be useful to allow to export the identified spot as local database, e.g. *MSP file.
   d. Can anybody tell me what is  correlation based deconvolution? I could not find useful information to fully understand what is it for.

   a.Is it possible to the selected rather than all local databases for formula scoring? I think it will be nice for research areas other than metabolomics.
   b. Is it possible to allow us to mark down the probable correct structure we think? It seems like the "reflect MS-FINDER result to MSP/MAT file" function. The difference is that it would be better to permit us to select the one we want instead of to choose always the top 1 candidate. And it would be very nice to allow exporting the "identified" compound (meta data) together with MS/MS spectrum as a MSP file. It will facilitate building library and then submit to open library since metadata are already there.
Using predicted retention time to structure elucidation is really a good idea. However, is it possible to allow user to integrate their well train model (for example trained and tested by Retip R package) for the prediction instead of using the simple XLogP method?

MS-DIAL / Retention time prediction doesn't work on the latest version MSFinder
Dear Hiroshi Tsugawa,
I found that retention time prediction in the latest MSFinder (3.42). When I input the *.txt file following the manual, and load it, all compounds get XLogP value of -1, and same predicted RT. However, it works fine in MSFinder 3.30.

best regards,
Qizhi Su
Hi everyone,

I am not sure if it is suitable to report MSFINDER problem here, but I do not find MSFINDER specific forum.
1. the latest version MSFINDER 3.40 crashes in my computer (win 10 64 bit), but version 3.32 works fine.
2. in MSFINDER 3.32, even though I uncheck many local databases, the final result still take them into account. for example, I only want to use my own database but not any of those embedded database. does anybody know what is wrong?

best regards
MS-DIAL / Improving the speed of opening Compound Search for GC-MS data
Dear MS-DIAL developer,

I am thinking if it is possible to improve the speed of opening Compound Search window when dealing with GC-MS data. I am currently using NIST library. I found that it is very slow to open the Compound Search window (ca. 1). I am wondering if the problem is that Compound Search lists all entries in the library. however, most of them are not useful and might slow down the opening speed. as such, i am asking if it is possible to limit the number of entries in the Compound Search list, for example, 100 entries by default. Or, it would be great to offer users an option to choose how many entries do they want to display.

best regards.