Method translation and full metadata transfer from thermal to differential flow modulated comprehensive two dimensional gas chromatography: Profiling of suspected fragrance allergens

• Published in: Journal of Chromatography A 2017-01, Vol.1480, p.70-82
• Main Authors: Cordero, Chiara, Rubiolo, Patrizia, Reichenbach, Stephen E., Carretta, Andrea, Cobelli, Luigi, Giardina, Matthew, Bicchi, Carlo
• Format: Article
• Language: English
• Subjects: Method translation; Quantitative profiling; Reverse-inject differential flow modulation; Suspected fragrance allergens; Template matching functions; Two-dimensional comprehensive gas chromatography–mass spectrometry and flame ionization detection
• ISSN: 0021-9673
• DOI: 10.1016/j.chroma.2016.12.011

•Simple operations driven by dedicated software enable effective method translation.•Effective method translation between thermal and differential flow modulated GC×GC.•2D peak patterns misalignment evaluation and challenges for metadata transfer.•Effective automated and supervised template matching for metadata alignment between patterns.•Accurate quantitative screening/profiling of cosmetic allergens based on response factors. The possibility to transfer methods from thermal to differential-flow modulated comprehensive two-dimensional gas chromatographic (GC×GC) platforms is of high interest to improve GC×GC flexibility and increase the compatibility of results from different platforms. The principles of method translation are here applied to an original method, developed for a loop-type thermal modulated GC×GC–MS/FID system, suitable for quali-quantitative screening of suspected fragrance allergens. The analysis conditions were translated to a reverse-injection differential flow modulated platform (GC×2GC–MS/FID) with a dual-parallel secondary column and dual detection. The experimental results, for a model mixture of suspected volatile allergens and for raw fragrance mixtures of different composition, confirmed the feasibility of translating methods by preserving 1D elution order, as well as the relative alignment of resulting 2D peak patterns. A correct translation produced several benefits including an effective transfer of metadata (compound names, MS fragmentation pattern, response factors) by automatic template transformation and matching from the original/reference method to its translated counterpart. The correct translation provided: (a) 2D pattern repeatability, (b) MS fragmentation pattern reliability for identity confirmation, and (c) comparable response factors and quantitation accuracy within a concentration range of three orders of magnitude. The adoption of a narrow bore (i.e. 0.1mm dc) first-dimension column to operate under close-to-optimal conditions with the differential-flow modulation GC×GC platform was also advantageous in halving the total analysis under the translated conditions.