PMID- 34404016
OWN - NLM
STAT- MEDLINE
DCOM- 20211013
LR  - 20211013
IS  - 1873-3778 (Electronic)
IS  - 0021-9673 (Linking)
VI  - 1654
DP  - 2021 Sep 27
TI  - Improving data quality in liquid chromatography-mass spectrometry metabolomics of 
      human urine.
PG  - 462457
LID - S0021-9673(21)00581-1 [pii]
LID - 10.1016/j.chroma.2021.462457 [doi]
AB  - Signal variation is a common drawback in untargeted metabolomics using liquid 
      chromatography-mass spectrometry (LC-MS), mainly due to the complexity of 
      biological matrices and reduced sample preparation, which results in the 
      accumulation of sample components in the column and the ion source. Here we 
      propose a simple, easy to implement approach to improve data quality in 
      untargeted metabolomics by LC-MS. This approach involves the use of a divert 
      valve to direct the column effluent to waste at the beginning of the 
      chromatographic run and during column cleanup and equilibration, in combination 
      with longer column cleanups in between injections. Our approach was tested using 
      urine samples collected from patients after renal transplantation. Analytical 
      responses were contrasted before and after introducing these modifications by 
      analyzing a batch of untargeted metabolomics data. A significant improvement in 
      peak area repeatability was observed for the quality controls, with relative 
      standard deviations (RSDs) for several metabolites decreasing from  approximately 60% to  approximately 10% 
      when our approach was introduced. Similarly, RSDs of peak areas for internal 
      standards improved from  approximately 40% to  approximately 10%. Furthermore, calibrant solutions were more 
      consistent after introducing these modifications when comparing peak areas of 
      solutions injected at the beginning and the end of each analytical sequence. 
      Therefore, we recommend the use of a divert valve and extended column cleanup as 
      a powerful strategy to improve data quality in untargeted metabolomics, 
      especially for very complex types of samples where minimum sample preparation is 
      required, such as in this untargeted metabolomics study with urine from renal 
      transplanted patients.
CI  - Copyright (c) 2021. Published by Elsevier B.V.
FAU - Burgos, Rosilene Cristina Rossetto
AU  - Burgos RCR
AD  - Institute of Chemistry, University of Sao Paulo, Av. Prof. Lineu Prestes, 748, 
      Sao Paulo, Brazil.
FAU - de Macedo, Adriana Nori
AU  - de Macedo AN
AD  - Department of Chemistry, Universidade Federal de Minas Gerais, Av. Antonio 
      Carlos, 6627, Belo Horizonte, Brazil. Electronic address: 
      adrianamacedo@qui.ufmg.br.
FAU - da Cruz, Pedro Luis Rocha
AU  - da Cruz PLR
AD  - Institute of Chemistry, University of Sao Paulo, Av. Prof. Lineu Prestes, 748, 
      Sao Paulo, Brazil.
FAU - Tedesco-Silva Junior, Helio
AU  - Tedesco-Silva Junior H
AD  - Hospital do Rim, Universidade Federal de Sao Paulo, R. Borges Lagoa, 960, Sao 
      Paulo, Brazil.
FAU - Cardozo, Karina Helena Morais
AU  - Cardozo KHM
AD  - Division of Research and Development, Fleury Group, Av. Gen. Valdomiro de Lima, 
      508, Sao Paulo, Brazil.
FAU - Carvalho, Valdemir Melechco
AU  - Carvalho VM
AD  - Division of Research and Development, Fleury Group, Av. Gen. Valdomiro de Lima, 
      508, Sao Paulo, Brazil.
FAU - Tavares, Marina Franco Maggi
AU  - Tavares MFM
AD  - Institute of Chemistry, University of Sao Paulo, Av. Prof. Lineu Prestes, 748, 
      Sao Paulo, Brazil. Electronic address: mfmtavar@iq.usp.br.
LA  - eng
PT  - Journal Article
DEP - 20210808
PL  - Netherlands
TA  - J Chromatogr A
JT  - Journal of chromatography. A
JID - 9318488
SB  - IM
MH  - *Chromatography, Liquid
MH  - *Data Accuracy
MH  - Humans
MH  - *Mass Spectrometry
MH  - *Metabolomics
MH  - *Urinalysis/methods/standards
MH  - Urine/chemistry
OTO - NOTNLM
OT  - Column cleanup
OT  - Divert valve
OT  - Liquid chromatography
OT  - Quality control
OT  - Untargeted metabolomics
COIS- Declaration of Competing Interest The authors declare they have no conflict of 
      interest related to the study reported in this paper.
EDAT- 2021/08/18 06:00
MHDA- 2021/10/14 06:00
CRDT- 2021/08/17 20:27
PHST- 2021/06/30 00:00 [received]
PHST- 2021/07/29 00:00 [revised]
PHST- 2021/07/31 00:00 [accepted]
PHST- 2021/08/18 06:00 [pubmed]
PHST- 2021/10/14 06:00 [medline]
PHST- 2021/08/17 20:27 [entrez]
AID - S0021-9673(21)00581-1 [pii]
AID - 10.1016/j.chroma.2021.462457 [doi]
PST - ppublish
SO  - J Chromatogr A. 2021 Sep 27;1654:462457. doi: 10.1016/j.chroma.2021.462457. Epub 
      2021 Aug 8.