Summary of Study ST002558
This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR001650. The data can be accessed directly via it's Project DOI: 10.21228/M8DX4F This work is supported by NIH grant, U2C- DK119886.
See: https://www.metabolomicsworkbench.org/about/howtocite.php
This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.
| Study ID | ST002558 |
| Study Title | Extraction and Untargeted Analysis of Metabolome from Undemineralised Cortical Bone Matrix for Forensic Application |
| Study Summary | Untargeted metabolomics has become the gold standard for the profiling of low-molecular-weight compounds. Recently, metabolomics has shown great potential in forensic science in the field of toxicology and postmortem interval estimation. The current study aims to evaluate three extraction protocol and four liquid chromatography coupled with mass spectrometry assays that could offer a valuable tool to identify biomarkers for PMI estimation. One fragment for anterior human skeletal tibia from a 82 years old male individual belonging to the Forensic Anthropology Center - Texas State University collection was powdered and extracted in five replicates to be extracted according to a the biphasic chloroform/methanol/water protocol and two single phase protocols based on methanol/water and methanol/acetonitrile/water. Formal analysis was carried out ThermoFisher Ultimate 3000 HPLC in hydrophilic interaction (HILIC) and reverse phase (RP) liquid chromatography coupled with SCIEX 6600 TripleTOF Q-TOF mass spectrometer. |
| Institute | University of Central Lancashire |
| Department | Natural Sciences |
| Last Name | Bonicelli |
| First Name | Andrea |
| Address | 1 North Cliff street |
| abonicelli@uclan.ac.uk | |
| Phone | 07383974949 |
| Submit Date | 2023-03-15 |
| Num Groups | 3 |
| Total Subjects | 1 |
| Num Males | 1 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzML |
| Analysis Type Detail | LC-MS |
| Release Date | 2024-03-17 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN004214 | AN004215 | AN004216 | AN004217 |
|---|---|---|---|---|
| Analysis type | MS | MS | MS | MS |
| Chromatography type | HILIC | HILIC | Reversed phase | Reversed phase |
| Chromatography system | Thermo Dionex Ultimate 3000 | Thermo Dionex Ultimate 3000 | Thermo Dionex Ultimate 3000 | Thermo Dionex Ultimate 3000 |
| Column | Agilent InfinityLab Poroshell 120 HILIC-Z (150 x 2.1mm,2.7um) | Agilent InfinityLab Poroshell 120 HILIC-Z (150 x 2.1mm,2.7um) | Thermo Accucore C18 (150 x 2.1mm,2.6um) | Thermo Accucore C18 (150 x 2.1mm,2.6um) |
| MS Type | ESI | ESI | ESI | ESI |
| MS instrument type | QTOF | QTOF | QTOF | QTOF |
| MS instrument name | ABI Sciex 6600 TripleTOF | ABI Sciex 6600 TripleTOF | ABI Sciex 6600 TripleTOF | ABI Sciex 6600 TripleTOF |
| Ion Mode | POSITIVE | NEGATIVE | POSITIVE | NEGATIVE |
| Units | area integration | area integration | area integration | area integration |
Chromatography:
| Chromatography ID: | CH003124 |
| Chromatography Summary: | Hilic ESI+ |
| Instrument Name: | Thermo Dionex Ultimate 3000 |
| Column Name: | Agilent InfinityLab Poroshell 120 HILIC-Z (150 x 2.1mm,2.7um) |
| Column Temperature: | 50 °C |
| Flow Gradient: | 0 min 98% B 3 min 98% B 23 min 5% B 24 min 5% B 24 min 98% B |
| Flow Rate: | 0.25 ml/min |
| Sample Injection: | 5 μL |
| Solvent A: | 10 mM ammonium formate and 0.1 % formic acid in water |
| Solvent B: | 9:1 acetonitrile / 10 mM ammonium formate and 0.1 % formic acid in water |
| Chromatography Type: | HILIC |
| Chromatography ID: | CH003125 |
| Chromatography Summary: | Hilic ESI- |
| Instrument Name: | Thermo Dionex Ultimate 3000 |
| Column Name: | Agilent InfinityLab Poroshell 120 HILIC-Z (150 x 2.1mm,2.7um) |
| Column Temperature: | 50 °C |
| Flow Gradient: | 0 min 96% B 2 min 96% B 22 min 65% B 24 min 65% B 24 min 96% B |
| Flow Rate: | 0.25 ml/min |
| Sample Injection: | 5 μL |
| Solvent A: | 10 mM ammonium acetate, pH 9 with ammonium hydroxide and 10 µM medronic acid |
| Solvent B: | 85:15 acetonitrile / 10 mM ammonium acetate, pH 9 with ammonium hydroxide and 10 µM medronic acid in water |
| Chromatography Type: | HILIC |
| Chromatography ID: | CH003126 |
| Chromatography Summary: | RP ESI+ |
| Instrument Name: | Thermo Dionex Ultimate 3000 |
| Column Name: | Thermo Accucore C18 (150 x 2.1mm,2.6um) |
| Column Temperature: | 40 °C |
| Flow Gradient: | 0 min 5% B 1 min 5% B 8 min 100% B 10 min 100% B 10 min 5% B |
| Flow Rate: | 0.3 ml/min |
| Sample Injection: | 5 μL |
| Solvent A: | 0.1 % formic acid in water |
| Solvent B: | 0.1 % formic acid in 98:2 acetonitrile / water |
| Chromatography Type: | Reversed phase |
| Chromatography ID: | CH003127 |
| Chromatography Summary: | RP ESI- |
| Instrument Name: | Thermo Dionex Ultimate 3000 |
| Column Name: | Thermo Accucore C18 (150 x 2.1mm,2.6um) |
| Column Temperature: | 40 °C |
| Flow Gradient: | 0 min 5% B 1 min 5% B 8 min 100% B 10 min 100% B 10 min 5% B |
| Flow Rate: | 0.3 ml/min |
| Sample Injection: | 5 μL |
| Solvent A: | 0.1 % formic acid in water |
| Solvent B: | 0.1 % formic acid in 98:2 acetonitrile / water |
| Chromatography Type: | Reversed phase |
