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. 2021 Oct 8;4:1176. doi: 10.1038/s42003-021-02679-w

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© The Author(s) 2021

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 4 — a Schematic image of the procedure for quantifying in vivo spectrum. Reference spectra of C–D stretch (solid red lines) were first prepared from PC18:1(d0)/PC16:0(d62) phospholipid mixtures in vitro. Next, the PC18:1(d0)/PC16:0(d62) ratio that best explains the measured cell spectrum in vivo (solid black and dashed black lines) was estimated. The obtained ratio value was further converted into a gauche/trans ratio using the MD simulation of a model phospholipid membrane consisting of the same ratio of PC18:1(d0) to PC16:0(d62) in silico. Note that only discrete ratio values are shown in the scheme, but they were actually interpolated to yield continuous values. b In vitro spectra of PC18:1(d0)/PC16:0(d62) phospholipid mixture used to generate the reference spectra. Phospholipids were mixed in the indicated ratio, and the Raman spectra were measured. For each condition, spectra were measured from 9 or 10 different locations of the sample and are displayed in the same graph using black lines (seven graphs excluding the bottom right one). To show the similarity between in vitro and in vivo spectra, in vivo spectra of LDs from Fig. 3a are also displayed with blue and orange lines. The bottom right graph is an overlaid graph of the other seven graphs. c Reference spectra generated by the interpolation of in vitro spectra displayed in (b). Note that, color bar scale is not the same as in (b). d Relationship between the gauche/trans ratio and the PC18:1(d0)/PC16:0(d62) ratio estimated using in silico simulation. Results of the MD simulations are displayed as blue dots, and the red line indicates the function to express the gauche/trans ratio by the PC18:1(d0)/PC16:0(d62) ratio x. The function was obtained by the optimization of parameters based on the kinetic model (see Methods section for details). Source data are available in Supplementary Data 1.