How to convert NIST library (GCMS) into .msp format to use in MS-DIAL? March 31, 2021, 12:57:21 AM How to convert NIST library (GCMS) into .msp format to use in MS-DIAL? Can the NIST library of GCMS used for compound identification for LCMS data?
Re: How to convert NIST library (GCMS) into .msp format to use in MS-DIAL? Reply #1 – March 31, 2021, 02:00:19 AM Hi Kumar M,Please take a look here. http://www.metabolomics-forum.com/index.php?topic=1439.msg4270#msg4270Besides, GCMS library is not suitable for LCMS data as GCMS uses hard ionization while LCMS uses soft one and the fragments of a given substance in these two systems could vary a lot. For annotating LCMS data, Hiroshi's team has compiled publicly available libraries in both positive and negative modes. You can download libraries here http://prime.psc.riken.jp/compms/msdial/main.html#MSP. Best, Sukis 1 Likes
Re: How to convert NIST library (GCMS) into .msp format to use in MS-DIAL? Reply #2 – March 31, 2021, 03:09:10 AM I would like to know what all are the libraries should I consider for GCMS analysis. I cannot procure commercial library so I would like to know what all list of libraries I can use for compiling into one .msp file. Below here there is a some information regarding the list and method of compiling the library. But I would like to know if we need more than this.Biswapriya Misra 2019. Steps for Building an Open Source EI-MS Mass Spectral Library for GC-MS -based Metabolomics. protocols.iohttps://dx.doi.org/10.17504/protocols.io.8txhwpn
Re: How to convert NIST library (GCMS) into .msp format to use in MS-DIAL? Reply #3 – April 13, 2021, 07:39:25 AM In GC-MS, first, you should choose the msp library that contains retention index (RI) by the same column as you use.The RI value should be reliable. (but hopefully, if you do TMS-derivative metabolite profiling, analyzing standards of sugar compounds like glucose and galactose is needed to validate the results because they have very similar RI/RT values.Then, you may use the library like "All records with Kovats RI" that contains experimental/predicted RI values. Not all of RI values should be compatible with your experimental data, but the annotation using this wider coverage library will be helpful for your annotation pipeline.Hiroshi 1 Likes